1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}azepane-2-carboxamide

• ChemBase编号: 786214
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c2c(OCCNC(=O)C3N(C)CCCCC3)cccc2ccc1C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)C1CCCCCN1C)ccc2
• InChI: InChI=1S/C20H27N3O2/c1-15-10-11-16-7-6-9-18(19(16)22-15)25-14-12-21-20(24)17-8-4-3-5-13-23(17)2/h6-7,9-11,17H,3-5,8,12-14H2,1-2H3,(H,21,24)
• InChIKey: FOASFFGIJKVMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07685647
• LogD (pH = 7.4): 1.7005637
• Log P: 2.5248518
• 摩尔折射率: 98.3449 cm^3
• 极化性: 39.82596 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5