3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 475681
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c(=O)n(c(cc1C)C)C)c1nc(C2(c3ccc(cc3)F)COCC2)no1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H20FN3O3/c1-12-10-13(2)24(3)18(25)16(12)17-22-19(23-27-17)20(8-9-26-11-20)14-4-6-15(21)7-5-14/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: BPEQYSAFHMOOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1,4,6-trimethylpyridin-2-one
• 别名: 3-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.267183
• LogD (pH = 7.4): 3.267183
• Log P: 3.267183
• 摩尔折射率: 111.5154 cm^3
• 极化性: 36.794952 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: 2.51
• LOG S: -4.04
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3