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

• ChemBase编号: 449860
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-13-12-14(2)24(3)20(26)17(13)21(27)25-11-7-10-16(25)19-22-18(23-28-19)15-8-5-4-6-9-15/h4-6,8-9,12,16H,7,10-11H2,1-3H3
• InChIKey: YTLITLSDAJTHOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6622963
• LogD (pH = 7.4): 2.6622968
• Log P: 2.6622968
• 摩尔折射率: 117.9861 cm^3
• 极化性: 40.137707 Å^3
• 极化表面积: 79.54 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: 2.33
• LOG S: -3.95
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3