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

• ChemBase编号: 536929
• 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)c2c(c(OC)ccc2)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1OC)OC)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C31H38N4O6/c1-38-24-11-10-22-19-23(30(32-26(22)20-24)34-15-17-41-18-16-34)21-35(14-6-13-33-12-5-9-28(33)36)31(37)25-7-4-8-27(39-2)29(25)40-3/h4,7-8,10-11,19-20H,5-6,9,12-18,21H2,1-3H3
• InChIKey: CZAKKWVJUQKMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 2,3-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): 2.217785
• LogD (pH = 7.4): 2.6856663
• Log P: 2.6968548
• 摩尔折射率: 156.7209 cm^3
• 极化性: 60.60117 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: -3.12
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 8