2-{[4-(2-methoxyphenyl)-5-(3-methyl-1,2-oxazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 464215
• 分子式: C15H14N4O4S
• 平均质量: 346.36106
• 单一同位素质量: 346.07357595
• SMILES: n1(c(c2onc(c2)C)nnc1SCC(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)O)nnc1c1onc(c1)C
• InChI: InChI=1S/C15H14N4O4S/c1-9-7-12(23-18-9)14-16-17-15(24-8-13(20)21)19(14)10-5-3-4-6-11(10)22-2/h3-7H,8H2,1-2H3,(H,20,21)
• InChIKey: VUYDBWLXQVZTRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.083308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.108232975
• LogD (pH = 7.4): -1.5713756
• Log P: 1.5380908
• 摩尔折射率: 110.1628 cm^3
• 极化性: 34.412178 Å^3
• 极化表面积: 103.27 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.52
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6