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

• ChemBase编号: 355065
• 分子式: C12H19N7O3
• 平均质量: 309.32436
• 单一同位素质量: 309.1549375
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C12H19N7O3/c1-4-19-8-13-11(16-19)15-12(20)18(2)7-10-14-9(17-22-10)5-6-21-3/h8H,4-7H2,1-3H3,(H,15,16,20)
• InChIKey: GAPTYYBVKGEYBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.635392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29365343
• LogD (pH = 7.4): 0.29362944
• Log P: 0.29365382
• 摩尔折射率: 92.4961 cm^3
• 极化性: 28.765907 Å^3
• 极化表面积: 111.2 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: 1
• Log P: -1.3
• LOG S: -1.66
• 极化表面积: 111.2 Å^2
• 可自由旋转的化学键: 7