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

• ChemBase编号: 703767
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N5O2/c1-11(2)13-7-15(23-20-13)16(22)18-8-12-5-3-4-6-14(12)21-10-17-9-19-21/h3-7,9-11H,8H2,1-2H3,(H,18,22)
• InChIKey: JCBODHXBTLMFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.411429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8306746
• LogD (pH = 7.4): 1.8307343
• Log P: 1.830773
• 摩尔折射率: 87.2939 cm^3
• 极化性: 32.24182 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: 1.05
• LOG S: -2.37
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5