2-{3-[2-(methylsulfanyl)ethyl]-5-(3-phenyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 507425
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1cc(no1)c1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)c1onc(c1)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H16N4O3S/c1-24-8-7-14-17-16(20(18-14)10-15(21)22)13-9-12(19-23-13)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3,(H,21,22)
• InChIKey: CMHMRYFFKALWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(methylsulfanyl)ethyl]-5-(3-phenyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[2-(methylsulfanyl)ethyl]-5-(3-phenyl-1,2-oxazol-5-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-[2-(methylthio)ethyl]-5-(3-phenylisoxazol-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.332887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9239506
• LogD (pH = 7.4): 0.1642696
• Log P: 3.118062
• 摩尔折射率: 113.111 cm^3
• 极化性: 36.18475 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.68
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 7