(2S)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 752193
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc2cc(C)ccc2nc1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H20N2O4/c1-12-3-8-18-15(9-12)11-17(13(2)22-18)20(25)23-19(21(26)27)10-14-4-6-16(24)7-5-14/h3-9,11,19,24H,10H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
• InChIKey: HDULZBGQNYDFCR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(2,6-dimethylquinolin-3-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: (2S)-2-{[(2,6-dimethylquinolin-3-yl)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

理论计算性质

JChem

• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4314103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.301568
• LogD (pH = 7.4): -0.11010283
• Log P: 2.3488536
• 摩尔折射率: 100.7655 cm^3
• 极化性: 39.53341 Å^3

Provided by Chembridge

• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 3.22
• LOG S: -4.03