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

• ChemBase编号: 825684
• 分子式: C9H13N7O3
• 平均质量: 267.24462
• 单一同位素质量: 267.10798731
• SMILES: c1(nnn(c1)C)NC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCCOc1nonc1C
• InChI: InChI=1S/C9H13N7O3/c1-6-8(14-19-13-6)18-4-3-10-9(17)11-7-5-16(2)15-12-7/h5H,3-4H2,1-2H3,(H2,10,11,17)
• InChIKey: INLSLOYSKBYQHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29875067
• LogD (pH = 7.4): -0.29887295
• Log P: -0.29874894
• 摩尔折射率: 77.8961 cm^3
• 极化性: 23.330563 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: -1.51
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 5