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

• ChemBase编号: 793806
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)CCSC)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1oc(nc1C)CC)CC(=O)O
• InChI: InChI=1S/C13H18N4O3S/c1-4-10-14-8(2)12(20-10)13-15-9(5-6-21-3)16-17(13)7-11(18)19/h4-7H2,1-3H3,(H,18,19)
• InChIKey: NSKLKWFNBFNRKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2333617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3810133
• LogD (pH = 7.4): -1.3596542
• Log P: 1.6686293
• 摩尔折射率: 101.2733 cm^3
• 极化性: 30.666338 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: 0.91
• LOG S: -1.85
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 7