N-cyclopropyl-4-(1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 736314
• 分子式: C33H32N4O4
• 平均质量: 548.63158
• 单一同位素质量: 548.24235552
• SMILES: n1c(c(CN(C(=O)c2ccc(n3nccc3)cc2)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccc(cc1)n1cccn1)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C33H32N4O4/c1-21-8-5-6-9-26(21)30-23(18-27-28(35-30)19-29(39-2)32(41-4)31(27)40-3)20-36(24-14-15-24)33(38)22-10-12-25(13-11-22)37-17-7-16-34-37/h5-13,16-19,24H,14-15,20H2,1-4H3
• InChIKey: QSQQXKQGEJFQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-(pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-4-(1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.7242427
• LogD (pH = 7.4): 5.777508
• Log P: 5.7782326
• 摩尔折射率: 158.2316 cm^3
• 极化性: 63.389324 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.7
• LOG S: -6.49
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6