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

• ChemBase编号: 510781
• 分子式: C29H33ClN4O4
• 平均质量: 537.04972
• 单一同位素质量: 536.21903324
• SMILES: c1(c(CN(C(=O)c2cc(Cl)ccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)Cl)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C29H33ClN4O4/c1-37-25-9-8-21-17-23(28(31-26(21)19-25)33-13-15-38-16-14-33)20-34(12-4-11-32-10-3-7-27(32)35)29(36)22-5-2-6-24(30)18-22/h2,5-6,8-9,17-19H,3-4,7,10-16,20H2,1H3
• InChIKey: NHXMJVITMQWGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-chloro-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3-chloro-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.137172
• LogD (pH = 7.4): 3.6050534
• Log P: 3.616242
• 摩尔折射率: 148.5993 cm^3
• 极化性: 57.42474 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.74
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8