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

• ChemBase编号: 328301
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethylazepane-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3252834
• LogD (pH = 7.4): 1.4284309
• Log P: 2.5399098
• 摩尔折射率: 99.1737 cm^3
• 极化性: 39.902603 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4