2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 488699
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C16H24N2O4/c1-17(9-5-13-6-10-22-11-7-13)15(19)12-18-8-3-4-14(21-2)16(18)20/h3-4,8,13H,5-7,9-12H2,1-2H3
• InChIKey: WKIXZZOGXHOUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.325333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0133356135
• LogD (pH = 7.4): 0.0133356135
• Log P: 0.013335614
• 摩尔折射率: 85.3323 cm^3
• 极化性: 32.095375 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6