2-(2,5-dimethoxyphenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 563058
• 分子式: C32H40N4O6
• 平均质量: 576.6832
• 单一同位素质量: 576.29478502
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C32H40N4O6/c1-39-26-9-10-29(41-3)24(19-26)20-31(38)36(13-5-12-34-11-4-6-30(34)37)22-25-18-23-7-8-27(40-2)21-28(23)33-32(25)35-14-16-42-17-15-35/h7-10,18-19,21H,4-6,11-17,20,22H2,1-3H3
• InChIKey: ABEGVOWTAOWEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1979003
• LogD (pH = 7.4): 2.6658297
• Log P: 2.67702
• 摩尔折射率: 160.7723 cm^3
• 极化性: 62.650345 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.65
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 9