ethyl 3-{4-methyl-7-[(2-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 196071
• 分子式: C23H24O5
• 平均质量: 380.43366
• 单一同位素质量: 380.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(C)cccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C23H24O5/c1-4-26-22(24)12-11-20-16(3)19-10-9-18(13-21(19)28-23(20)25)27-14-17-8-6-5-7-15(17)2/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: RSXVOTUUCWMNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4-methyl-7-[(2-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{4-methyl-7-[(2-methylphenyl)methoxy]-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164251981
• PubChem CID: 1800004

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6301255
• LogD (pH = 7.4): 4.6301255
• Log P: 4.6301255
• 摩尔折射率: 106.6898 cm^3
• 极化性: 41.38216 Å^3
• 极化表面积: 61.83 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