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

• ChemBase编号: 530488
• 分子式: C30H31N3O3S
• 平均质量: 513.65044
• 单一同位素质量: 513.20861287
• SMILES: n1c(c(CN(C(=O)c2cc(OC)ccc2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C30H31N3O3S/c1-21-11-12-26-23(17-21)18-24(29(31-26)27-9-5-16-37-27)20-33(15-6-14-32-13-4-10-28(32)34)30(35)22-7-3-8-25(19-22)36-2/h3,5,7-9,11-12,16-19H,4,6,10,13-15,20H2,1-2H3
• InChIKey: MKNQHVFELKLAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8512692
• LogD (pH = 7.4): 4.8518343
• Log P: 4.8518414
• 摩尔折射率: 146.6732 cm^3
• 极化性: 58.489388 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8