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

• ChemBase编号: 536435
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(c2nc(no2)C2COCC2)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C18H17N3O4/c1-23-13-4-2-11(3-5-13)15-7-6-14(17(22)19-15)18-20-16(21-25-18)12-8-9-24-10-12/h2-7,12H,8-10H2,1H3,(H,19,22)
• InChIKey: VAKTVOUNKQKJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.634481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5391794
• LogD (pH = 7.4): 1.5389512
• Log P: 1.5391824
• 摩尔折射率: 93.3571 cm^3
• 极化性: 34.190964 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 4