N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 709651
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1(nnnc1)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cn1cnnn1
• InChI: InChI=1S/C14H14N6O2/c1-19(14(21)9-20-10-15-17-18-20)8-12-7-13(16-22-12)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3
• InChIKey: OHNYZDQRJDRGIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5131994
• LogD (pH = 7.4): 0.51319987
• Log P: 0.51319987
• 摩尔折射率: 91.9311 cm^3
• 极化性: 30.513166 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.08
• LOG S: -2.62
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5