N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 532849
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-16-13-19(25)18(14-24-16)20(26)23-11-9-22(17-7-5-4-6-8-17)10-12-27-21(2,3)15-22/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: XEHSWJWZSUSBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.132555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3992052
• LogD (pH = 7.4): 2.3991978
• Log P: 2.3992054
• 摩尔折射率: 107.8273 cm^3
• 极化性: 40.95991 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5