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

• ChemBase编号: 674897
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(c2nnc(o2)CC)ccc1OC)C
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)NC(=O)NC(c1ncnn1CC)C)OC
• InChI: InChI=1S/C18H23N7O3/c1-5-15-23-24-17(28-15)12-7-8-14(27-4)13(9-12)22-18(26)21-11(3)16-19-10-20-25(16)6-2/h7-11H,5-6H2,1-4H3,(H2,21,22,26)
• InChIKey: DQFQGLWPQRFBTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.778453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2377387
• LogD (pH = 7.4): 1.2377604
• Log P: 1.2377782
• 摩尔折射率: 127.312 cm^3
• 极化性: 38.87911 Å^3
• 极化表面积: 119.99 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: 2
• Log P: 0.68
• LOG S: -2.59
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7