N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 767306
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C17H16N2O3/c1-10-7-11(2)19(16(21)8-10)18-17(22)14-9-15(20)13-6-4-3-5-12(13)14/h3-8,14H,9H2,1-2H3,(H,18,22)
• InChIKey: FZDJAKCYNQJPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.737552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1554705
• LogD (pH = 7.4): 1.1537286
• Log P: 1.1554928
• 摩尔折射率: 84.3342 cm^3
• 极化性: 31.118572 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.65
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 2