N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase编号: 597760
• 分子式: C27H30ClN3O3
• 平均质量: 479.9984
• 单一同位素质量: 479.19756952
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCCC1)CN(C(=O)Cc1c(ccc(c1)OC)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCCC1)Cl)OC
• InChI: InChI=1S/C27H30ClN3O3/c1-33-23-9-10-25(34-2)19(14-23)15-26(32)31(22-7-8-22)17-20-13-18-5-6-21(28)16-24(18)29-27(20)30-11-3-4-12-30/h5-6,9-10,13-14,16,22H,3-4,7-8,11-12,15,17H2,1-2H3
• InChIKey: OEMSONUTEGTOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-2-(2,5-dimethoxyphenyl)acetamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-cyclopropyl-2-(2,5-dimethoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9430275
• LogD (pH = 7.4): 4.9953856
• Log P: 4.996097
• 摩尔折射率: 134.7406 cm^3
• 极化性: 52.727444 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.3
• LOG S: -5.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6