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

• ChemBase编号: 336019
• 分子式: C13H15N3O4
• 平均质量: 277.2759
• 单一同位素质量: 277.10625598
• SMILES: n1c(onc1Cn1c(=O)c(ccc1)OC)C1OCCC1
• Canonical SMILES: COc1cccn(c1=O)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H15N3O4/c1-18-10-4-2-6-16(13(10)17)8-11-14-12(20-15-11)9-5-3-7-19-9/h2,4,6,9H,3,5,7-8H2,1H3
• InChIKey: DRTZSZSHAVALFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridin-2-one
• 别名: 3-methoxy-1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-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): 0.8384028
• LogD (pH = 7.4): 0.8384028
• Log P: 0.8384028
• 摩尔折射率: 72.5804 cm^3
• 极化性: 26.461021 Å^3
• 极化表面积: 77.69 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: -0.64
• LOG S: -1.99
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4