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

• ChemBase编号: 478825
• 分子式: C12H11N7O2
• 平均质量: 285.26144
• 单一同位素质量: 285.09742263
• SMILES: c1(nnn[nH]1)NC(=O)NCc1cc(no1)c1ccccc1
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C12H11N7O2/c20-12(14-11-15-18-19-16-11)13-7-9-6-10(17-21-9)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16,18,19,20)
• InChIKey: FUWXFFBRMHCAOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8371046
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49248344
• LogD (pH = 7.4): -0.52806145
• Log P: 1.0832219
• 摩尔折射率: 76.9246 cm^3
• 极化性: 27.994743 Å^3
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.3
• LOG S: -2.33
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 4