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

• ChemBase编号: 333804
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)N(Cc2cc(c3nnn[nH]3)ccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cccc(c1)c1[nH]nnn1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-11(2)7-14-9-15(25-20-14)17(24)23(3)10-12-5-4-6-13(8-12)16-18-21-22-19-16/h4-6,8-9,11H,7,10H2,1-3H3,(H,18,19,21,22)
• InChIKey: DKIGFYZKAUCVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0345559
• LogD (pH = 7.4): 0.52585965
• Log P: 2.1243117
• 摩尔折射率: 106.5921 cm^3
• 极化性: 35.07631 Å^3
• 极化表面积: 100.8 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: 1.87
• LOG S: -3.27
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6