2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 626782
• 分子式: C32H35N3O4S
• 平均质量: 557.703
• 单一同位素质量: 557.23482762
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C32H35N3O4S/c1-22-9-11-27-23(17-22)18-25(32(33-27)29-7-5-16-40-29)21-35(15-6-14-34-13-4-8-30(34)36)31(37)20-24-19-26(38-2)10-12-28(24)39-3/h5,7,9-12,16-19H,4,6,8,13-15,20-21H2,1-3H3
• InChIKey: JLUBICAQSIWWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6737633
• LogD (pH = 7.4): 4.6743283
• Log P: 4.6743355
• 摩尔折射率: 157.1878 cm^3
• 极化性: 63.055836 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.84
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9