N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-4-methoxybenzamide

• ChemBase编号: 700660
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: c1(nc2c(cc1CN(C(=O)c1ccc(cc1)OC)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N(C1CC1)Cc1cc2cccc(c2nc1c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C30H30N2O4/c1-19-6-5-7-21-16-22(29(31-28(19)21)26-17-25(35-3)14-15-27(26)36-4)18-32(23-10-11-23)30(33)20-8-12-24(34-2)13-9-20/h5-9,12-17,23H,10-11,18H2,1-4H3
• InChIKey: GSGMFSKOHYDAQL-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}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-4-methoxybenzamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6916637
• LogD (pH = 7.4): 5.6924043
• Log P: 5.692414
• 摩尔折射率: 139.8699 cm^3
• 极化性: 56.318874 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: 5.06
• LOG S: -5.26
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5