ethyl 2-[(4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl)oxy]butanoate

• ChemBase编号: 188619
• 分子式: C19H22O6
• 平均质量: 346.37438
• 单一同位素质量: 346.14163842
• SMILES: c12c(c(OC(C(=O)OCC)CC)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1C(=O)CC)oc(=O)cc2C)CC
• InChI: InChI=1S/C19H22O6/c1-5-13(20)17-15(24-14(6-2)19(22)23-7-3)9-8-12-11(4)10-16(21)25-18(12)17/h8-10,14H,5-7H2,1-4H3
• InChIKey: VKFSZAWYOUCYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl)oxy]butanoate
• IUPAC传统名: ethyl 2-[(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxy]butanoate

登记号

• PubChem SID: 164244529
• PubChem CID: 3566341

理论计算性质

• Acid pKa: 15.5117855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2552383
• LogD (pH = 7.4): 3.2552383
• Log P: 3.2552383
• 摩尔折射率: 91.9437 cm^3
• 极化性: 35.64498 Å^3
• 极化表面积: 78.9 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