N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-fluorobenzamide

• ChemBase编号: 416372
• 分子式: C29H27FN2O3
• 平均质量: 470.5346832
• 单一同位素质量: 470.20057095
• SMILES: c1(nc2c(cc1CN(C(=O)c1cc(F)ccc1)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)c1cccc(c1)F)C1CC1)cccc2C)OC
• InChI: InChI=1S/C29H27FN2O3/c1-18-6-4-7-19-14-21(17-32(23-10-11-23)29(33)20-8-5-9-22(30)15-20)28(31-27(18)19)25-16-24(34-2)12-13-26(25)35-3/h4-9,12-16,23H,10-11,17H2,1-3H3
• InChIKey: YVJHNONZUBVOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-fluorobenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-fluorobenzamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-fluorobenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.992037
• LogD (pH = 7.4): 5.9927773
• Log P: 5.992787
• 摩尔折射率: 133.6231 cm^3
• 极化性: 53.420418 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.06
• LOG S: -5.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5