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

• ChemBase编号: 835897
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(c(CN(C(=O)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C24H32N4O4/c1-18(29)28(10-4-9-26-8-3-5-23(26)30)17-20-15-19-6-7-21(31-2)16-22(19)25-24(20)27-11-13-32-14-12-27/h6-7,15-16H,3-5,8-14,17H2,1-2H3
• InChIKey: LEIAZSQHAJKGDE-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]acetamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.67890143
• LogD (pH = 7.4): 1.1468323
• Log P: 1.1580228
• 摩尔折射率: 123.124 cm^3
• 极化性: 48.021915 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.52
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7