N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 522804
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CN(C(=O)CCn1nc(cc1C)C)C1CC1)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)CCn1nc(cc1C)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C31H36N4O4/c1-19-9-7-8-10-24(19)29-22(16-25-26(32-29)17-27(37-4)31(39-6)30(25)38-5)18-34(23-11-12-23)28(36)13-14-35-21(3)15-20(2)33-35/h7-10,15-17,23H,11-14,18H2,1-6H3
• InChIKey: CLUKFLXNUSXTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4516487
• LogD (pH = 7.4): 4.5078564
• Log P: 4.5086184
• 摩尔折射率: 162.0423 cm^3
• 极化性: 60.518295 Å^3
• 极化表面积: 78.71 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: 4.47
• LOG S: -6.12
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7