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

• ChemBase编号: 770973
• 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)COCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)COCc1ccccc1
• InChI: InChI=1S/C14H18N4O2/c1-10(14-16-11(2)17-18-14)15-13(19)9-20-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: VJUIDILVCJFVPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3457785
• LogD (pH = 7.4): 1.3363432
• Log P: 1.346193
• 摩尔折射率: 76.348 cm^3
• 极化性: 28.728817 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.14
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6