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

• ChemBase编号: 765084
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(Cc2nc(on2)C)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1nnnc1C)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N8O2/c1-4-22(9-14-16-11(3)25-19-14)15(24)17-12-5-7-13(8-6-12)23-10(2)18-20-21-23/h5-8H,4,9H2,1-3H3,(H,17,24)
• InChIKey: LXPBQUGEOLHFFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.281575
• LogD (pH = 7.4): 1.2815752
• Log P: 1.2815752
• 摩尔折射率: 94.6954 cm^3
• 极化性: 33.6663 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5