2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 557561
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(n[nH]c1C)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H18N4O3/c1-9-16-13(18-17-9)8-15-14(19)7-10-4-5-11(20-2)12(6-10)21-3/h4-6H,7-8H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: GWONBPHAVLRIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73891836
• LogD (pH = 7.4): 0.7299256
• Log P: 0.7393751
• 摩尔折射率: 78.4364 cm^3
• 极化性: 29.421541 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.47
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6