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

• ChemBase编号: 372119
• 分子式: C31H33N3O4S
• 平均质量: 543.67642
• 单一同位素质量: 543.21917755
• SMILES: C(=O)(c1c(OC)cccc1OC)N(Cc1c(nc2c(c1)cc(cc2)C)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C31H33N3O4S/c1-21-12-13-24-22(18-21)19-23(30(32-24)27-10-6-17-39-27)20-34(16-7-15-33-14-5-11-28(33)35)31(36)29-25(37-2)8-4-9-26(29)38-3/h4,6,8-10,12-13,17-19H,5,7,11,14-16,20H2,1-3H3
• InChIKey: FEUDOTCLJZMKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 2,6-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 2,6-dimethoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6935983
• LogD (pH = 7.4): 4.694163
• Log P: 4.69417
• 摩尔折射率: 153.1364 cm^3
• 极化性: 60.998005 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.3
• LOG S: -4.77
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8