3,4-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 322208
• 分子式: C31H38N4O6
• 平均质量: 562.65662
• 单一同位素质量: 562.27913496
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(c(c1)OC)OC)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C31H38N4O6/c1-38-25-9-7-22-18-24(30(32-26(22)20-25)34-14-16-41-17-15-34)21-35(13-5-12-33-11-4-6-29(33)36)31(37)23-8-10-27(39-2)28(19-23)40-3/h7-10,18-20H,4-6,11-17,21H2,1-3H3
• InChIKey: RRSAEBJGJCQTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3,4-dimethoxy-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.2177846
• LogD (pH = 7.4): 2.6856663
• Log P: 2.6968548
• 摩尔折射率: 156.7209 cm^3
• 极化性: 60.59849 Å^3
• 极化表面积: 93.67 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: 7
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.58
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 8