N-(3,5-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 197123
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(NC(=O)COc2ccc3c(c2)oc(=O)cc3C)cc(c1)OC
• InChI: InChI=1S/C20H19NO6/c1-12-6-20(23)27-18-10-14(4-5-17(12)18)26-11-19(22)21-13-7-15(24-2)9-16(8-13)25-3/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: LHGLQQKWVGWQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253033
• PubChem CID: 1750438

理论计算性质

• Acid pKa: 12.237003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5220256
• LogD (pH = 7.4): 2.5220196
• Log P: 2.5220256
• 摩尔折射率: 99.5821 cm^3
• 极化性: 37.757084 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 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