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

• ChemBase编号: 681841
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(c2cc(=O)[nH]c(c2)CC)onc1C1COCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H15N3O3/c1-2-10-5-9(6-11(17)14-10)13-15-12(16-19-13)8-3-4-18-7-8/h5-6,8H,2-4,7H2,1H3,(H,14,17)
• InChIKey: DJCRNAVYUMBIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.4427185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2820835
• LogD (pH = 7.4): 1.2820481
• Log P: 1.2820841
• 摩尔折射率: 71.4788 cm^3
• 极化性: 25.718987 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 0.18
• LOG S: -2.57
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3