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

• ChemBase编号: 748927
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(CN(C(=O)C(C)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C26H36N4O4/c1-19(2)26(32)30(11-5-10-28-9-4-6-24(28)31)18-21-16-20-7-8-22(33-3)17-23(20)27-25(21)29-12-14-34-15-13-29/h7-8,16-17,19H,4-6,9-15,18H2,1-3H3
• InChIKey: WLPWBJFEHCAAMO-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}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-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): 1.9224248
• LogD (pH = 7.4): 2.3903544
• Log P: 2.401545
• 摩尔折射率: 132.3254 cm^3
• 极化性: 51.70304 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: 3.06
• LOG S: -2.53
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7