N,2,2-trimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 504416
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-12-6-7-19-14(8-12)9-13(2)20(5)17(22)16-10-15(21)11-18(3,4)23-16/h6-8,10,13H,9,11H2,1-5H3
• InChIKey: OVZIKWIHRIRCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N,6,6-trimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-4-oxo-5H-pyran-2-carboxamide
• 别名: N,2,2-trimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.37765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7168053
• LogD (pH = 7.4): 1.9108672
• Log P: 1.9140656
• 摩尔折射率: 89.7825 cm^3
• 极化性: 34.29704 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.02
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4