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

• ChemBase编号: 587975
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-14-20-11(2)15(23-14)16(22)18-8-12-4-6-13(7-5-12)21-10-17-9-19-21/h4-7,9-10H,3,8H2,1-2H3,(H,18,22)
• InChIKey: FCYKDYMWNZJUBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.943256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98809886
• LogD (pH = 7.4): 0.9881961
• Log P: 0.9881974
• 摩尔折射率: 86.4275 cm^3
• 极化性: 32.165188 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: 0.63
• LOG S: -2.01
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5