N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 336341
• 分子式: C27H29ClN4O2
• 平均质量: 476.99776
• 单一同位素质量: 476.19790387
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)CCOC)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)CCn1ccc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C27H29ClN4O2/c1-19-5-4-6-22(15-19)27-23(16-21-7-8-24(28)17-25(21)29-27)18-31(13-14-34-3)26(33)10-12-32-11-9-20(2)30-32/h4-9,11,15-17H,10,12-14,18H2,1-3H3
• InChIKey: FRCGGLHVXIPDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.871842
• LogD (pH = 7.4): 4.8735538
• Log P: 4.8735757
• 摩尔折射率: 146.1401 cm^3
• 极化性: 54.492626 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.15
• LOG S: -6.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8