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

• ChemBase编号: 630693
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: n1c(c2cc(=O)[nH]c(c2)C)onc1C1COCC1
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H13N3O3/c1-7-4-9(5-10(16)13-7)12-14-11(15-18-12)8-2-3-17-6-8/h4-5,8H,2-3,6H2,1H3,(H,13,16)
• InChIKey: MQASHGJWTJBPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.471685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78887457
• LogD (pH = 7.4): 0.7888414
• Log P: 0.78887504
• 摩尔折射率: 66.9548 cm^3
• 极化性: 23.892164 Å^3
• 极化表面积: 77.25 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: 1
• Log P: -0.35
• LOG S: -2.02
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 2