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

• ChemBase编号: 588568
• 分子式: C12H20N8O2
• 平均质量: 308.3396
• 单一同位素质量: 308.17092192
• SMILES: c1(n(nnn1)CCCC)NC(=O)N(Cc1nc(no1)CC)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N(Cc1onc(n1)CC)C
• InChI: InChI=1S/C12H20N8O2/c1-4-6-7-20-11(15-17-18-20)14-12(21)19(3)8-10-13-9(5-2)16-22-10/h4-8H2,1-3H3,(H,14,15,18,21)
• InChIKey: VUNYRLHYCYJYKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.745402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6719941
• LogD (pH = 7.4): 1.653736
• Log P: 1.6722324
• 摩尔折射率: 94.0216 cm^3
• 极化性: 29.032326 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.23
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 7