2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 321978
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: c1(c2c(c(c(cc2)OC)OC)OC)nc(nn1CCO)CC(=O)N
• Canonical SMILES: OCCn1nc(nc1c1ccc(c(c1OC)OC)OC)CC(=O)N
• InChI: InChI=1S/C15H20N4O5/c1-22-10-5-4-9(13(23-2)14(10)24-3)15-17-12(8-11(16)21)18-19(15)6-7-20/h4-5,20H,6-8H2,1-3H3,(H2,16,21)
• InChIKey: ONCPMJGZOMEJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.992347
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0031647133
• LogD (pH = 7.4): -0.003152964
• Log P: -0.0031528054
• 摩尔折射率: 107.7097 cm^3
• 极化性: 33.279644 Å^3
• 极化表面积: 121.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.66
• 极化表面积: 121.72 Å^2
• 可自由旋转的化学键: 8