2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide

• ChemBase编号: 218707
• 分子式: C18H23NO7
• 平均质量: 365.37772
• 单一同位素质量: 365.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)O
• InChI: InChI=1S/C18H23NO7/c1-10-12-5-6-14(24-3)17(25-4)16(12)26-18(22)13(10)7-15(21)19-8-11(20)9-23-2/h5-6,11,20H,7-9H2,1-4H3,(H,19,21)
• InChIKey: CTYCJNSJFSXFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide

登记号

• PubChem SID: 164274617
• PubChem CID: 16408659

理论计算性质

• Acid pKa: 13.95702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.026712038
• LogD (pH = 7.4): 0.026711961
• Log P: 0.02671208
• 摩尔折射率: 93.1054 cm^3
• 极化性: 36.242474 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 8
• 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