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

• ChemBase编号: 601945
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c1(ncoc1C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ncoc1C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C14H13N5O2/c1-10-13(17-9-21-10)14(20)16-6-11-4-2-3-5-12(11)19-8-15-7-18-19/h2-5,7-9H,6H2,1H3,(H,16,20)
• InChIKey: UEBWVSRCJJDBIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6985399
• LogD (pH = 7.4): 0.6986359
• Log P: 0.6986372
• 摩尔折射率: 77.6686 cm^3
• 极化性: 28.572466 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.28
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4