5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 721466
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-2-8-21-11-18-19-15(21)10-17-16(22)13-9-14(23-20-13)12-6-4-3-5-7-12/h3-7,9,11H,2,8,10H2,1H3,(H,17,22)
• InChIKey: GNLIFPQWEDYRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-phenyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.57744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1867901
• LogD (pH = 7.4): 1.1869047
• Log P: 1.1869087
• 摩尔折射率: 87.3967 cm^3
• 极化性: 32.92661 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.4
• LOG S: -2.66
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6