N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 684029
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1(nnnc1)C(C(=O)NCc1c(onc1C)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1CNC(=O)C(n1cnnn1)c1ccccc1)C
• InChI: InChI=1S/C15H16N6O2/c1-10-13(11(2)23-18-10)8-16-15(22)14(21-9-17-19-20-21)12-6-4-3-5-7-12/h3-7,9,14H,8H2,1-2H3,(H,16,22)
• InChIKey: VIHRNHNLHMWOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-phenyl-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.170231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6037651
• LogD (pH = 7.4): 0.6038067
• Log P: 0.60380787
• 摩尔折射率: 96.4918 cm^3
• 极化性: 30.881039 Å^3
• 极化表面积: 98.73 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.29
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5