2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[3-(oxolan-2-yl)propyl]acetamide

• ChemBase编号: 451567
• 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(CCCC1OCCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C16H24N2O4/c1-17(9-3-6-13-7-5-11-22-13)15(19)12-18-10-4-8-14(21-2)16(18)20/h4,8,10,13H,3,5-7,9,11-12H2,1-2H3
• InChIKey: CNMSKYJBWTZXKC-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-[3-(oxolan-2-yl)propyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[3-(oxolan-2-yl)propyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.325417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22084527
• LogD (pH = 7.4): 0.22084527
• Log P: 0.22084527
• 摩尔折射率: 85.1255 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.7
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7