N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 469982
• 分子式: C30H30N2O3
• 平均质量: 466.5708
• 单一同位素质量: 466.22564283
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1c(nc2c(c1)ccc(c2)C)c1cc(c(cc1)OC)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1OC)c1nc2cc(C)ccc2cc1CN(C(=O)c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C30H30N2O3/c1-19-5-8-21(9-6-19)30(33)32(25-12-13-25)18-24-16-22-10-7-20(2)15-26(22)31-29(24)23-11-14-27(34-3)28(17-23)35-4/h5-11,14-17,25H,12-13,18H2,1-4H3
• InChIKey: KFVBPSMYQQSWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.351217
• LogD (pH = 7.4): 6.3633494
• Log P: 6.3635063
• 摩尔折射率: 138.4479 cm^3
• 极化性: 55.5954 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: 5.55
• LOG S: -5.39
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5