2,6-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 607970
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-12-11-16(25)17(13(2)21-12)20(26)24-10-6-9-15(24)19-22-18(23-27-19)14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H,21,25)
• InChIKey: NTKZMWVNWGULHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2,6-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 2,6-dimethyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.780455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.496799
• LogD (pH = 7.4): 2.4967823
• Log P: 2.4967995
• 摩尔折射率: 114.1976 cm^3
• 极化性: 38.299477 Å^3
• 极化表面积: 88.33 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: 1.53
• LOG S: -3.16
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3