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

• ChemBase编号: 547012
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C1=CC(=O)CC(O1)(C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C15H18N2O4/c1-9-5-10(2)17(13(19)6-9)16-14(20)12-7-11(18)8-15(3,4)21-12/h5-7H,8H2,1-4H3,(H,16,20)
• InChIKey: DPYIIAOHIOGBQV-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)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.820274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61454815
• LogD (pH = 7.4): 0.61310774
• Log P: 0.61456656
• 摩尔折射率: 80.4426 cm^3
• 极化性: 29.403982 Å^3
• 极化表面积: 75.71 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: 0.87
• LOG S: -2.06
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 2