propyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 199661
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C20H18O6/c1-3-10-24-20(23)13-4-7-15(8-5-13)26-19-12(2)25-17-11-14(21)6-9-16(17)18(19)22/h4-9,11,21H,3,10H2,1-2H3
• InChIKey: AXIVRBVWPSOVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-[(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: propyl 4-[(7-hydroxy-2-methyl-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164255571
• PubChem CID: 5581709

理论计算性质

• Acid pKa: 6.324244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9476328
• LogD (pH = 7.4): 2.9324014
• Log P: 4.0078235
• 摩尔折射率: 96.6133 cm^3
• 极化性: 36.445026 Å^3
• 极化表面积: 82.06 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