2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 218017
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1cc(C(O)C)ccc1)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C22H23NO6/c1-12-17(11-20(25)23-15-7-5-6-14(8-15)13(2)24)22(26)29-19-10-16(27-3)9-18(28-4)21(12)19/h5-10,13,24H,11H2,1-4H3,(H,23,25)
• InChIKey: RJSIGTWMWXGVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164273927
• PubChem CID: 16408003

理论计算性质

• Acid pKa: 10.876566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3708143
• LogD (pH = 7.4): 2.3706715
• Log P: 2.3708162
• 摩尔折射率: 108.8925 cm^3
• 极化性: 41.36885 Å^3
• 极化表面积: 94.09 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