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

• ChemBase编号: 602548
• 分子式: C33H39ClN4O4
• 平均质量: 591.14016
• 单一同位素质量: 590.26598343
• SMILES: c1(c(CN(C(=O)C2(c3ccc(cc3)Cl)CCC2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1(CCC1)c1ccc(cc1)Cl)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C33H39ClN4O4/c1-41-28-11-6-24-21-25(31(35-29(24)22-28)37-17-19-42-20-18-37)23-38(16-4-15-36-14-2-5-30(36)39)32(40)33(12-3-13-33)26-7-9-27(34)10-8-26/h6-11,21-22H,2-5,12-20,23H2,1H3
• InChIKey: LKTXEJMOMHZAHW-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]cyclobutane-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]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.197132
• LogD (pH = 7.4): 4.6650605
• Log P: 4.6762505
• 摩尔折射率: 164.525 cm^3
• 极化性: 64.26991 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: 5.41
• LOG S: -5.06
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9