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

• ChemBase编号: 690381
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c1(c(CN(C(=O)CC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCCN1CCCC1=O
• InChI: InChI=1S/C25H34N4O4/c1-3-23(30)29(11-5-10-27-9-4-6-24(27)31)18-20-16-19-7-8-21(32-2)17-22(19)26-25(20)28-12-14-33-15-13-28/h7-8,16-17H,3-6,9-15,18H2,1-2H3
• InChIKey: WSVLFLLHHILQKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3794379
• LogD (pH = 7.4): 1.8473682
• Log P: 1.8585587
• 摩尔折射率: 127.7509 cm^3
• 极化性: 49.862267 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.55
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7