N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 493665
• 分子式: C31H30N4O3
• 平均质量: 506.5949
• 单一同位素质量: 506.23179084
• SMILES: n1c(c(CN(C(=O)c2ccc(n3nccc3)cc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C31H30N4O3/c1-22-6-4-7-25(18-22)30-26(19-24-10-13-28(38-3)20-29(24)33-30)21-34(16-17-37-2)31(36)23-8-11-27(12-9-23)35-15-5-14-32-35/h4-15,18-20H,16-17,21H2,1-3H3
• InChIKey: PUEKCRWKVBDBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5696893
• LogD (pH = 7.4): 5.58089
• Log P: 5.5810347
• 摩尔折射率: 149.1375 cm^3
• 极化性: 59.807697 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 5.96
• LOG S: -6.25
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7