propan-2-yl 2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate

• ChemBase编号: 189981
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)OC(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)OC(C)C
• InChI: InChI=1S/C20H20O6/c1-11(2)25-18(21)10-24-17-8-7-15-14-6-5-13(23-4)9-16(14)20(22)26-19(15)12(17)3/h5-9,11H,10H2,1-4H3
• InChIKey: CCJOMLXIHMWOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate
• IUPAC传统名: isopropyl 2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetate

登记号

• PubChem SID: 164245891
• PubChem CID: 1325412

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5206666
• LogD (pH = 7.4): 3.5206666
• Log P: 3.5206666
• 摩尔折射率: 94.9278 cm^3
• 极化性: 38.03749 Å^3
• 极化表面积: 71.06 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