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

• ChemBase编号: 334430
• 分子式: C16H16N4O4S
• 平均质量: 360.38764
• 单一同位素质量: 360.08922601
• SMILES: c1(n(c(nn1)SCC(=O)O)c1c(OC)cccc1)c1c(nc(o1)C)C
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)O)nnc1c1oc(nc1C)C
• InChI: InChI=1S/C16H16N4O4S/c1-9-14(24-10(2)17-9)15-18-19-16(25-8-13(21)22)20(15)11-6-4-5-7-12(11)23-3/h4-7H,8H2,1-3H3,(H,21,22)
• InChIKey: VDSPZJGASHVBQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.136281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14082965
• LogD (pH = 7.4): -1.8373897
• Log P: 1.2385015
• 摩尔折射率: 113.8709 cm^3
• 极化性: 36.164192 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: 0.99
• LOG S: -2.28
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6