N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide

• ChemBase编号: 687218
• 分子式: C30H33ClFN3O2
• 平均质量: 522.0533232
• 单一同位素质量: 521.22453321
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C30H33ClFN3O2/c31-25-10-4-9-23(18-25)29-24(17-22-12-13-26(32)19-27(22)33-29)20-35(30(37)21-7-2-1-3-8-21)16-6-15-34-14-5-11-28(34)36/h4,9-10,12-13,17-19,21H,1-3,5-8,11,14-16,20H2
• InChIKey: WSKHKKONQKSGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexanecarboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.724829
• LogD (pH = 7.4): 5.725015
• Log P: 5.7250175
• 摩尔折射率: 143.8318 cm^3
• 极化性: 57.982147 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.92
• LOG S: -5.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8