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4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide structure

4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide structure

4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide

Iupac Name：[3-(3-carbamoylphenyl)-4-hydroxyphenyl] N-cyclohexylcarbamate

CAS No.: 1357160-72-5

Molecular Weight：354.406

Modify Date.: 2021-08-10 18:46

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1. Names and Identifiers

1.1 Name: 4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide
1.2 Synonyms: MCULE-9617806740 MOLPORT-020-072-149 Z982663514

1.3 CAS No.: 1357160-72-5

1.4 CID: 53394762

1.5 Molecular Formula: C₁₉H₂₄N₄O (isomer)

1.6 Inchi: InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(11-14)17-12-16(9-10-18(17)23)26-20(25)22-15-7-2-1-3-8-15/h4-6,9-12,15,23H,1-3,7-8H2,(H2,21,24)(H,22,25)

1.7 InChkey: CMEQHOXCIGFZNJ-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N

1.9 Isomers Smiles: C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N

2. Safety and Handling

3.1 WGK Germany: 3

3. Computational chemical data

Molecular Weight: 354.406g/mol
Molecular Formula: C_₁₉H_₂₄N_₄O
Compound Is Canonicalized: True
XLogP3-AA: 3.5
Exact Mass: 354.15795719
Monoisotopic Mass: 354.15795719
Complexity: 492
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 102
Heavy Atom Count: 26
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

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Safety and Handling

3.1 WGK Germany

3.Computational chemical data

4.Recommended Suppliers