2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-pentylacetamide

• ChemBase编号: 504386
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCCCC)C
• Canonical SMILES: CCCCCN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C14H22N2O3/c1-4-5-6-9-15(2)13(17)11-16-10-7-8-12(19-3)14(16)18/h7-8,10H,4-6,9,11H2,1-3H3
• InChIKey: JPNPNVAUXPAJLZ-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-pentylacetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-pentylacetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-pentylacetamide

理论计算性质

JChem

• Acid pKa: 16.325432
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9934015
• LogD (pH = 7.4): 0.9934015
• Log P: 0.9934015
• 摩尔折射率: 75.8354 cm^3
• 极化性: 28.42667 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.25
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7