N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide
- Iupac Name：N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
- CAS No.: 664993-53-7
- Molecular Weight：434.5
- Modify Date.: 2021-08-31 12:57
1. Names and Identifiers
- 1.1 Name
- N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide
- 1.2 CAS No.
- 664993-53-7
- 1.3 CID
- 2946601
- 1.4 Molecular Formula
- C31H33Fe2NO2 (isomer)
- 1.5 Inchi
- InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)
- 1.6 InChkey
- ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4
- 1.8 Isomers Smiles
- COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4
2. Properties
- 3.1 PSA
- 93.29000
- 3.1 logP
- 4.79360
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Computational chemical data
- Molecular Weight: 434.5g/mol
- Molecular Formula: C31H33Fe2NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.5
- Exact Mass: 434.18417193
- Monoisotopic Mass: 434.18417193
- Complexity: 620
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 89.8
- Heavy Atom Count: 32
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAAAB0AAAHgAQAAAADgzhmAYyxoLABECIAq1S0AKCCAAlIgAIiIHObMgOJjLEtb+HOSjk1hHY6Ye43/KfqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
![N-[3-chloro-4-[2-oxo-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]phenyl]-3-oxolanecarboxamide structure](http://structimg.guidechem.com/10/10/15481569.png)
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