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

• ChemBase编号: 368189
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(ncoc1C)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1ncoc1C)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-12-15(18-11-23-12)16(22)17-9-14-20-19-10-21(14)8-7-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,17,22)
• InChIKey: VQGFTSZLOXOXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5302756
• LogD (pH = 7.4): 0.53039193
• Log P: 0.5303935
• 摩尔折射率: 86.8951 cm^3
• 极化性: 31.446655 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.36
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6