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

• ChemBase编号: 848048
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(noc1c1cc(=O)n(cc1)CC)C1COCC1
• Canonical SMILES: CCn1ccc(cc1=O)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H15N3O3/c1-2-16-5-3-9(7-11(16)17)13-14-12(15-19-13)10-4-6-18-8-10/h3,5,7,10H,2,4,6,8H2,1H3
• InChIKey: UNQAZUZFILRSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-one
• 别名: 1-ethyl-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): 1.2323213
• LogD (pH = 7.4): 1.2323213
• Log P: 1.2323213
• 摩尔折射率: 70.781 cm^3
• 极化性: 25.71899 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: -0.06
• LOG S: -2.37
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3