3,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 450307
• 分子式: C31H33N3O4S
• 平均质量: 543.67642
• 单一同位素质量: 543.21917755
• SMILES: n1c(c(CN(C(=O)c2cc(c(cc2)OC)OC)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C31H33N3O4S/c1-21-9-11-25-23(17-21)18-24(30(32-25)28-7-5-16-39-28)20-34(15-6-14-33-13-4-8-29(33)35)31(36)22-10-12-26(37-2)27(19-22)38-3/h5,7,9-12,16-19H,4,6,8,13-15,20H2,1-3H3
• InChIKey: WNEJQGFTUTXMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3,4-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: 60.994713 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: 4.95
• LOG S: -5.62
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8