3,5-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 829207
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(c(=O)c(c[nH]2)C)C)CCC1
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-13-11-21-16(14(2)18(13)25)12-24-10-6-9-17(24)20-22-19(23-26-20)15-7-4-3-5-8-15/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: SKZCNSKLSLGOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3965137
• LogD (pH = 7.4): 3.4332445
• Log P: 3.4918976
• 摩尔折射率: 112.6733 cm^3
• 极化性: 38.605515 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.45
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4