N-(2,3-dihydroxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 218620
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)O
• InChI: InChI=1S/C20H25NO6/c1-12(2)11-26-15-4-5-16-13(3)17(20(25)27-18(16)8-15)6-7-19(24)21-9-14(23)10-22/h4-5,8,14,22-23H,1,6-7,9-11H2,2-3H3,(H,21,24)
• InChIKey: WZSYRZBPPGCJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164274530
• PubChem CID: 16408572

理论计算性质

• Acid pKa: 13.947097
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9604358
• LogD (pH = 7.4): 0.96043646
• Log P: 0.9604366
• 摩尔折射率: 99.9367 cm^3
• 极化性: 38.872288 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 9
• 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