N-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 615428
• 分子式: C28H31ClN4O4
• 平均质量: 523.02314
• 单一同位素质量: 522.20338317
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN(C(=O)CCn1nc(cc1)C)CCOC)c(ccc2OC)OC
• Canonical SMILES: COCCN(C(=O)CCn1ccc(n1)C)Cc1cc2c(OC)ccc(c2nc1c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C28H31ClN4O4/c1-19-11-13-33(31-19)14-12-26(34)32(15-16-35-2)18-21-17-23-24(36-3)9-10-25(37-4)28(23)30-27(21)20-5-7-22(29)8-6-20/h5-11,13,17H,12,14-16,18H2,1-4H3
• InChIKey: IXWLHVHKECLSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(4-chlorophenyl)-5,8-dimethoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.043421
• LogD (pH = 7.4): 4.044794
• Log P: 4.0448117
• 摩尔折射率: 154.0253 cm^3
• 极化性: 57.744293 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.92
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8