N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetamide

• ChemBase编号: 226616
• 分子式: C16H16N2O5
• 平均质量: 316.30864
• 单一同位素质量: 316.10592162
• SMILES: c1(c(=O)cc([nH]c1)C)OCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1c[nH]c(cc1=O)C
• InChI: InChI=1S/C16H16N2O5/c1-10-4-12(19)15(7-17-10)21-8-16(20)18-6-11-2-3-13-14(5-11)23-9-22-13/h2-5,7H,6,8-9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: YBGNKDLALGAMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(6-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide

登记号

• PubChem SID: 164282526
• PubChem CID: 60177006

理论计算性质

• Acid pKa: 9.37354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5841927
• LogD (pH = 7.4): 0.5798794
• Log P: 0.58425075
• 摩尔折射率: 83.3371 cm^3
• 极化性: 31.325916 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds