5,6-dimethyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 580546
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H19N3O3/c1-9-7-12(15(20)17-11(9)3)16(21)19-6-4-5-13(19)14-8-10(2)18-22-14/h7-8,13H,4-6H2,1-3H3,(H,17,20)
• InChIKey: VOLCIYVPGPWXMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.00243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29589704
• LogD (pH = 7.4): 0.29580668
• Log P: 0.29590285
• 摩尔折射率: 83.5711 cm^3
• 极化性: 30.687063 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.73
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2