2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid

• ChemBase编号: 648225
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H17ClN2O3/c21-14-7-5-13(6-8-14)18-12-23(9-10-26-18)19-11-16(20(24)25)15-3-1-2-4-17(15)22-19/h1-8,11,18H,9-10,12H2,(H,24,25)
• InChIKey: RVZQXHMAPCVPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid
• 别名: 2-[2-(4-chlorophenyl)morpholin-4-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4237027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4380639
• LogD (pH = 7.4): 1.7052506
• Log P: 4.3794527
• 摩尔折射率: 100.1397 cm^3
• 极化性: 39.18604 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3