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

• ChemBase编号: 457375
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nnn(c1)CC)NC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H19N7O2/c1-2-23-11-14(20-22-23)19-16(24)17-9-8-15-18-13(21-25-15)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H2,17,19,24)
• InChIKey: USHWFNASWAVJIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.924823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3054938
• LogD (pH = 7.4): 2.3053703
• Log P: 2.3054955
• 摩尔折射率: 105.4183 cm^3
• 极化性: 33.856697 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.26
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7