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MOLPORT-016-335-304 structure
3D Mol Similar
MOLPORT-016-335-304 structure

MOLPORT-016-335-304
Iupac Name：(4-ethylnaphthalen-1-yl)-[1-(4-hydroxypentyl)indol-3-yl]methanone
CAS No.: 1427521-37-6
Molecular Weight：385.5
Modify Date.: 2022-05-12 03:26
Request For Quotation
1. Names and Identifiers
1.1 Name
MOLPORT-016-335-304
1.2 Synonyms

AKOS027248700 MCULE-5417877667 n-{[6-(pyrrolidin-1-yl)pyridin-3-yl]methyl}-4-[(thiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide Z507860602 ZINC45844736

1.3 CAS No.
1427521-37-6
1.4 CID
91741525
1.5 Molecular Formula
C16H16Cl2N4O2 (isomer)
1.6 Inchi
InChI=1S/C26H27NO2/c1-3-19-14-15-23(21-11-5-4-10-20(19)21)26(29)24-17-27(16-8-9-18(2)28)25-13-7-6-12-22(24)25/h4-7,10-15,17-18,28H,3,8-9,16H2,1-2H3
1.7 InChkey
QRNSSTWZDKYLOO-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCC(C)O
1.9 Isomers Smiles
CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCC(C)O
2. Properties
3.1 Refractive index
1.606
3.1 Precise Quality
385.204193
3.1 PSA
42.23000
3.1 logP
5.91
3. Computational chemical data
  • Molecular Weight: 385.5g/mol
  • Molecular Formula: C16H16Cl2N4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.8
  • Exact Mass: 385.204179104
  • Monoisotopic Mass: 385.204179104
  • Complexity: 549
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 42.2
  • Heavy Atom Count: 29
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • 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
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 CID
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles
2. Properties
3.1 Refractive index
3.1 Precise Quality
3.1 PSA
3.1 logP
3.Computational chemical data
4.Recommended Suppliers
 
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