3-methoxy-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 848316
• 分子式: C11H13N3O4
• 平均质量: 251.23862
• 单一同位素质量: 251.09060591
• SMILES: n1c(onc1COC)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COCc1noc(n1)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C11H13N3O4/c1-16-7-9-12-10(18-13-9)6-14-5-3-4-8(17-2)11(14)15/h3-5H,6-7H2,1-2H3
• InChIKey: IXJNKWKIZYPMFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28861758
• LogD (pH = 7.4): 0.28861758
• Log P: 0.28861758
• 摩尔折射率: 65.2941 cm^3
• 极化性: 23.523743 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.93
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5