2-{1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 604118
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(n(ccn1)[C@@H](CCSC)CO)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCC[C@H](n1ccnc1c1ccccc1C(=O)O)CO
• InChI: InChI=1S/C15H18N2O3S/c1-21-9-6-11(10-18)17-8-7-16-14(17)12-4-2-3-5-13(12)15(19)20/h2-5,7-8,11,18H,6,9-10H2,1H3,(H,19,20)/t11-/m0/s1
• InChIKey: QAJJPVPMYDLUCR-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.017842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7482776
• LogD (pH = 7.4): -0.44068944
• Log P: 0.8161061
• 摩尔折射率: 94.0671 cm^3
• 极化性: 32.548126 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.57
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7