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

• ChemBase编号: 856411
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: n1(c(c2nc(oc2)C)nnc1SCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1coc(n1)C
• InChI: InChI=1S/C16H16N4O3S/c1-10(12-6-4-3-5-7-12)20-15(13-8-23-11(2)17-13)18-19-16(20)24-9-14(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
• InChIKey: RMYWAFRDSGENDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1409883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83891517
• LogD (pH = 7.4): -0.85907793
• Log P: 2.2137415
• 摩尔折射率: 101.5012 cm^3
• 极化性: 34.796154 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.2
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6