2-methyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

• ChemBase编号: 580681
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: n1c(c(CN(C(=O)C(C)C)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)C(C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C26H31N3O2S/c1-18(2)26(31)29(13-6-12-28-11-4-8-24(28)30)17-21-16-20-15-19(3)9-10-22(20)27-25(21)23-7-5-14-32-23/h5,7,9-10,14-16,18H,4,6,8,11-13,17H2,1-3H3
• InChIKey: PDNHXYFHKGIRFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3982882
• LogD (pH = 7.4): 4.3988533
• Log P: 4.3988605
• 摩尔折射率: 128.7409 cm^3
• 极化性: 52.12901 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.78
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7