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

• ChemBase编号: 475897
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: n1c(noc1Cn1c(=O)cccc1)C1COCC1
• Canonical SMILES: O=c1ccccn1Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H13N3O3/c16-11-3-1-2-5-15(11)7-10-13-12(14-18-10)9-4-6-17-8-9/h1-3,5,9H,4,6-8H2
• InChIKey: HAMQRRMTCNILAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridin-2-one
• 别名: 1-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}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): 0.71107394
• LogD (pH = 7.4): 0.71107394
• Log P: 0.71107394
• 摩尔折射率: 66.1178 cm^3
• 极化性: 23.81975 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -1.72
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3