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

• ChemBase编号: 738552
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C30H36N4O4/c1-22-6-8-23(9-7-22)30(36)34(14-4-13-32-12-3-5-28(32)35)21-25-19-24-10-11-26(37-2)20-27(24)31-29(25)33-15-17-38-18-16-33/h6-11,19-20H,3-5,12-18,21H2,1-2H3
• InChIKey: ITYWSTUCOCXJGE-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}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-4-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 极化性: 57.31873 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: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0465486
• LogD (pH = 7.4): 3.5144303
• Log P: 3.5256186
• 摩尔折射率: 148.8357 cm^3

Provided by Chembridge

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.33