N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase编号: 325560
• 分子式: C29H27FN2O4
• 平均质量: 486.5340832
• 单一同位素质量: 486.19548557
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1c(nc2c(c1)ccc(c2)F)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cccc(c1OC)OC)C1CC1
• InChI: InChI=1S/C29H27FN2O4/c1-34-23-13-8-18(9-14-23)27-20(15-19-7-10-21(30)16-25(19)31-27)17-32(22-11-12-22)29(33)24-5-4-6-26(35-2)28(24)36-3/h4-10,13-16,22H,11-12,17H2,1-3H3
• InChIKey: LAAVOOHBFHGECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC传统名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-cyclopropyl-N-{[7-fluoro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3199286
• LogD (pH = 7.4): 5.321672
• Log P: 5.3216944
• 摩尔折射率: 135.0451 cm^3
• 极化性: 54.155804 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.91
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5