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

• ChemBase编号: 602045
• 分子式: C10H15N7O3
• 平均质量: 281.2712
• 单一同位素质量: 281.12363738
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C10H15N7O3/c1-6-12-9(15-17(6)2)14-10(18)11-4-8-13-7(5-19-3)16-20-8/h4-5H2,1-3H3,(H2,11,14,15,18)
• InChIKey: YHURQTCFCPVICH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.677792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24463186
• LogD (pH = 7.4): -0.24465328
• Log P: -0.24463117
• 摩尔折射率: 82.5921 cm^3
• 极化性: 25.137197 Å^3
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.61
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 5