N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 743124
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(onc(c1)CC)C(NC(=O)c1ccc(n2cnnc2)cc1)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-13-8-15(23-20-13)11(2)19-16(22)12-4-6-14(7-5-12)21-9-17-18-10-21/h4-11H,3H2,1-2H3,(H,19,22)
• InChIKey: WKYSRWOVUMPBRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.185909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1076366
• LogD (pH = 7.4): 1.1077739
• Log P: 1.1077757
• 摩尔折射率: 97.767 cm^3
• 极化性: 32.24298 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.99
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5