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

• ChemBase编号: 864720
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1(c(nc(n1)C)COc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1OCc1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C13H15N3O4/c1-9-14-12(16(15-9)7-13(17)18)8-20-11-6-4-3-5-10(11)19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: CCUNHLKQAXYHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1228166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1486504
• LogD (pH = 7.4): -2.299056
• Log P: 1.2119116
• 摩尔折射率: 81.7105 cm^3
• 极化性: 26.927782 Å^3
• 极化表面积: 86.47 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: 0.83
• LOG S: -1.54
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6