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

• ChemBase编号: 539974
• 分子式: C32H37ClN4O4
• 平均质量: 577.11358
• 单一同位素质量: 576.25033336
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)OC)N2CCOCC2)CCCN2C(=O)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1(CC1)c1ccc(cc1)Cl)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C32H37ClN4O4/c1-40-27-10-5-23-20-24(30(34-28(23)21-27)36-16-18-41-19-17-36)22-37(15-3-14-35-13-2-4-29(35)38)31(39)32(11-12-32)25-6-8-26(33)9-7-25/h5-10,20-21H,2-4,11-19,22H2,1H3
• InChIKey: NPIBKOCNSNXKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7525635
• LogD (pH = 7.4): 4.2204914
• Log P: 4.231682
• 摩尔折射率: 159.924 cm^3
• 极化性: 62.429348 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: 4.85
• LOG S: -3.98
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9