ethyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase编号: 184659
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OCC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H22O5/c1-3-6-12-9-15-13-7-5-8-14(13)19(21)24-17(15)10-16(12)23-11-18(20)22-4-2/h9-10H,3-8,11H2,1-2H3
• InChIKey: OATLEYMGDUVVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC传统名: ethyl 2-({4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

登记号

• PubChem SID: 164240569
• PubChem CID: 1787878

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6847203
• LogD (pH = 7.4): 3.6847203
• Log P: 3.6847203
• 摩尔折射率: 89.2952 cm^3
• 极化性: 34.762665 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 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