N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 460866
• 分子式: C32H34N4O4
• 平均质量: 538.63676
• 单一同位素质量: 538.25800559
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C32H34N4O4/c1-21-8-6-9-24-17-25(32(33-31(21)24)28-18-26(38-4)11-12-29(28)39-5)19-35(20-27-10-7-15-40-27)30(37)13-14-36-23(3)16-22(2)34-36/h6-12,15-18H,13-14,19-20H2,1-5H3
• InChIKey: PXZPIMXLFGLNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9816637
• LogD (pH = 7.4): 4.9853973
• Log P: 4.985445
• 摩尔折射率: 165.3714 cm^3
• 极化性: 61.50788 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 4.53
• LOG S: -7.02
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8