3-[1-(2,6-dimethylquinolin-4-yl)-N-methylformamido]-3-phenylpropanoic acid

• ChemBase编号: 372469
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N(C(CC(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)CC(N(C(=O)c1cc(C)nc2c1cc(C)cc2)C)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-14-9-10-19-17(11-14)18(12-15(2)23-19)22(27)24(3)20(13-21(25)26)16-7-5-4-6-8-16/h4-12,20H,13H2,1-3H3,(H,25,26)
• InChIKey: CDICUXGWNXWOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylquinolin-4-yl)-N-methylformamido]-3-phenylpropanoic acid
• IUPAC传统名: 3-[1-(2,6-dimethylquinolin-4-yl)-N-methylformamido]-3-phenylpropanoic acid
• 别名: 3-[[(2,6-dimethyl-4-quinolinyl)carbonyl](methyl)amino]-3-phenylpropanoic acid

理论计算性质

JChem

• Acid pKa: 4.395141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2842658
• LogD (pH = 7.4): 0.56838465
• Log P: 3.201137
• 摩尔折射率: 103.5506 cm^3
• 极化性: 40.77795 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.45
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5