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

• ChemBase编号: 469880
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H21N7O2/c1-3-14-20-16(22-24(14)2)21-17(25)18-10-9-15-19-13(23-26-15)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H2,18,21,22,25)
• InChIKey: LAPBFFXIQBCGNM-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-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• 极化性: 35.60624 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
• Acid pKa: 11.690585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6308057
• LogD (pH = 7.4): 2.6307847
• Log P: 2.6308062
• 摩尔折射率: 110.1869 cm^3

Provided by Chembridge

• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.14