2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 842132
• 分子式: C11H11N5O3
• 平均质量: 261.23674
• 单一同位素质量: 261.08618924
• SMILES: n1(c(=O)c2n(cn1)ccc2)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C11H11N5O3/c1-18-6-10-13-9(14-19-10)5-16-11(17)8-3-2-4-15(8)7-12-16/h2-4,7H,5-6H2,1H3
• InChIKey: CQJMDTONYIEORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31621468
• LogD (pH = 7.4): 0.3163604
• Log P: 0.31636226
• 摩尔折射率: 65.8354 cm^3
• 极化性: 23.797783 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.7
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 4