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

• ChemBase编号: 620410
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N(Cc2nnc(o2)CC)C)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C15H18N8O2/c1-4-12-17-18-13(25-12)9-22(2)15(24)16-11-7-5-10(6-8-11)14-19-21-23(3)20-14/h5-8H,4,9H2,1-3H3,(H,16,24)
• InChIKey: BXHQFWISFLRBCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.710491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.386658
• LogD (pH = 7.4): 1.3866559
• Log P: 1.3866581
• 摩尔折射率: 115.9021 cm^3
• 极化性: 33.666615 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: 0.82
• LOG S: -2.4
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5