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

• ChemBase编号: 707411
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-16-13-17(14-19(25)24-16)20(26)23-11-9-22(18-7-5-4-6-8-18)10-12-27-21(2,3)15-22/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: SHOBWWGTOPKBHD-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-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9901245
• LogD (pH = 7.4): 1.9900222
• Log P: 1.9901265
• 摩尔折射率: 108.1811 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: 2.17
• LOG S: -3.74
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5