N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 211069
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3C)O)ccc1OC
• InChI: InChI=1S/C23H25NO6/c1-13-16-6-7-18(25)14(2)22(16)30-23(27)17(13)12-21(26)24-10-9-15-5-8-19(28-3)20(11-15)29-4/h5-8,11,25H,9-10,12H2,1-4H3,(H,24,26)
• InChIKey: KRTHPMQDKOHITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164266979
• PubChem CID: 6217000

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9261773
• LogD (pH = 7.4): 2.8652408
• Log P: 2.927013
• 摩尔折射率: 112.4891 cm^3
• 极化性: 43.13292 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