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

• ChemBase编号: 513552
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H18N4O2/c1-9(14-16-10(2)17-18-14)15-13(19)8-11-6-4-5-7-12(11)20-3/h4-7,9H,8H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: SCKYNPBTSQTGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0269985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4595406
• LogD (pH = 7.4): 1.4501073
• Log P: 1.4599551
• 摩尔折射率: 76.4671 cm^3
• 极化性: 28.715 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.8
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5