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

• ChemBase编号: 444930
• 分子式: C35H38N4O4
• 平均质量: 578.70062
• 单一同位素质量: 578.28930572
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)c2ccccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)c1ccccc1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C35H38N4O4/c1-42-31-15-14-29-23-30(34(36-32(29)24-31)38-19-21-43-22-20-38)25-39(18-6-17-37-16-5-9-33(37)40)35(41)28-12-10-27(11-13-28)26-7-3-2-4-8-26/h2-4,7-8,10-15,23-24H,5-6,9,16-22,25H2,1H3
• InChIKey: DNIZNFHSESCKBW-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]-4-phenylbenzamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1803527
• LogD (pH = 7.4): 4.6482344
• Log P: 4.6594224
• 摩尔折射率: 168.9307 cm^3
• 极化性: 66.52816 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.82
• LOG S: -5.83
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9