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

• ChemBase编号: 496088
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C15H18N4O3/c1-8-7-9(2)16-14(20)12(8)15(21)19-6-4-5-11(19)13-10(3)17-22-18-13/h7,11H,4-6H2,1-3H3,(H,16,20)
• InChIKey: FQPYDBQUUABMHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.033775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1661388
• LogD (pH = 7.4): -0.16622671
• Log P: -0.16613731
• 摩尔折射率: 82.1751 cm^3
• 极化性: 29.85659 Å^3
• 极化表面积: 88.33 Å^2