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

• ChemBase编号: 706238
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(nnn1)CNC(=O)c1cc(no1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2/c1-11(2)8-12-9-14(24-19-12)16(23)17-10-15-18-20-21-22(15)13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,23)
• InChIKey: MEFJRVOROBAKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.226052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7306648
• LogD (pH = 7.4): 1.7306089
• Log P: 1.7306664
• 摩尔折射率: 90.5951 cm^3
• 极化性: 33.23993 Å^3
• 极化表面积: 98.73 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: 1.72
• LOG S: -3.05
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6