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

• ChemBase编号: 752274
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H23N7O2/c1-4-16-23-24-17(27-16)11-25(5-2)18(26)20-14-8-6-13(7-9-14)10-15-19-12(3)21-22-15/h6-9H,4-5,10-11H2,1-3H3,(H,20,26)(H,19,21,22)
• InChIKey: NNRQLDZJJJLARJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28290787
• LogD (pH = 7.4): 0.28570616
• Log P: 0.2857982
• 摩尔折射率: 104.8468 cm^3
• 极化性: 37.442142 Å^3
• 极化表面积: 112.83 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: 0.82
• LOG S: -2.59
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 7