(2S)-2-[(2,8-dimethylquinolin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 594243
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H20N2O4/c1-12-4-3-5-16-17(10-13(2)22-19(12)16)20(25)23-18(21(26)27)11-14-6-8-15(24)9-7-14/h3-10,18,24H,11H2,1-2H3,(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: CMEVLLVSJUPRFD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,8-dimethylquinolin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(2,8-dimethylquinolin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: (2S)-2-{[(2,8-dimethylquinolin-4-yl)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9365294
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4867424
• LogD (pH = 7.4): -0.042111024
• Log P: 2.6862824
• 摩尔折射率: 100.7655 cm^3
• 极化性: 39.536488 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.56
• LOG S: -4.32
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5