N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 492959
• 分子式: C29H36FN3O4
• 平均质量: 509.6122432
• 单一同位素质量: 509.26898487
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCOC)cc2c(n1)cc(cc2)F)N1CCCCCC1
• Canonical SMILES: COCCN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C29H36FN3O4/c1-35-15-14-33(28(34)18-22-17-25(36-2)10-11-27(22)37-3)20-23-16-21-8-9-24(30)19-26(21)31-29(23)32-12-6-4-5-7-13-32/h8-11,16-17,19H,4-7,12-15,18,20H2,1-3H3
• InChIKey: UAWPRVHQRBZCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.806173
• LogD (pH = 7.4): 4.90985
• Log P: 4.9113517
• 摩尔折射率: 143.1865 cm^3
• 极化性: 55.61791 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.86
• LOG S: -5.25
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7