N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide

• ChemBase ID: 328301
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)C1N(C)CCCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C20H27N3O2/c1-22-13-6-4-5-9-17(22)20(24)23(2)14-15-10-11-18(25-3)19-16(15)8-7-12-21-19/h7-8,10-12,17H,4-6,9,13-14H2,1-3H3
• InChIKey: AVRHKSDRYXTAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC Traditional name: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• Synonyms: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3252834
• LogD (pH = 7.4): 1.4284309
• Log P: 2.5399098
• Molar Refractivity: 99.1737 cm^3
• Polarizability: 39.902603 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.35
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4