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

• ChemBase编号: 353345
• 分子式: C13H15N7O2
• 平均质量: 301.3039
• 单一同位素质量: 301.12872276
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H15N7O2/c1-2-12-16-11(19-22-12)5-6-14-13(21)15-8-3-4-9-10(7-8)18-20-17-9/h3-4,7H,2,5-6H2,1H3,(H2,14,15,21)(H,17,18,20)
• InChIKey: OYIKKJPPEOKCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6186789
• LogD (pH = 7.4): 1.593661
• Log P: 1.6190126
• 摩尔折射率: 81.0009 cm^3
• 极化性: 29.984846 Å^3
• 极化表面积: 121.62 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: 6
• 质子供体: 3
• Log P: 0.62
• LOG S: -1.92
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 5