1-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 738709
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: n1c(noc1c1cc(=O)n(cc1)C)C1COCC1
• Canonical SMILES: Cn1ccc(cc1=O)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H13N3O3/c1-15-4-2-8(6-10(15)16)12-13-11(14-18-12)9-3-5-17-7-9/h2,4,6,9H,3,5,7H2,1H3
• InChIKey: MEXRSWOSBHOLNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8825372
• LogD (pH = 7.4): 0.88253725
• Log P: 0.88253725
• 摩尔折射率: 66.0324 cm^3
• 极化性: 23.892168 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -1.81
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2