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

• ChemBase编号: 213492
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-6-5-15(24)11-19(16)29-22(26)17(13)12-21(25)23-9-8-14-4-7-18(27-2)20(10-14)28-3/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: GLRSISLZDDNHQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269402
• PubChem CID: 6236191

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4112632
• LogD (pH = 7.4): 2.259516
• Log P: 2.4135916
• 摩尔折射率: 107.4479 cm^3
• 极化性: 41.36978 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 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