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

• ChemBase编号: 391443
• 分子式: C12H12N8O2
• 平均质量: 300.27608
• 单一同位素质量: 300.10832166
• SMILES: c1(nnn[nH]1)NC(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)c1ccccc1)C)Nc1nnn[nH]1
• InChI: InChI=1S/C12H12N8O2/c1-20(12(21)14-11-15-18-19-16-11)7-9-13-10(22-17-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15,16,18,19,21)
• InChIKey: VKGJUOMCYQTJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8352349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.048055068
• LogD (pH = 7.4): 0.01719042
• Log P: 1.5677829
• 摩尔折射率: 90.966 cm^3
• 极化性: 28.359446 Å^3
• 极化表面积: 125.72 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: 7
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.74
• 极化表面积: 125.72 Å^2
• 可自由旋转的化学键: 4