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

• ChemBase编号: 332510
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: n1(c(nnn1)CNC(=O)c1cc(no1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H14N6O2/c25-18(16-11-15(21-26-16)13-7-3-1-4-8-13)19-12-17-20-22-23-24(17)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,25)
• InChIKey: PHUPHAKMHXSOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.529378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2002478
• LogD (pH = 7.4): 2.2002196
• Log P: 2.2002482
• 摩尔折射率: 96.9913 cm^3
• 极化性: 36.868526 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: 1.45
• LOG S: -2.96
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5