N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 750510
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-12-9-15(23-19-12)11(2)17-16(22)14-10-21(20-18-14)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,17,22)
• InChIKey: BERCKTCHQVLSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(3-ethyl-5-isoxazolyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.447878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3958523
• LogD (pH = 7.4): 2.3958213
• Log P: 2.395856
• 摩尔折射率: 85.9491 cm^3
• 极化性: 32.247334 Å^3
• 极化表面积: 85.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.95
• 极化表面积: 85.84 Å^2