propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 201978
• 分子式: C24H24O6
• 平均质量: 408.44376
• 单一同位素质量: 408.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C24H24O6/c1-5-12-27-24(26)17-6-8-18(9-7-17)30-23-16(4)29-21-13-19(28-14-15(2)3)10-11-20(21)22(23)25/h6-11,13H,2,5,12,14H2,1,3-4H3
• InChIKey: XHDFXRZVVZZVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: propyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate

登记号

• PubChem SID: 164257888
• PubChem CID: 1762696

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.128329
• LogD (pH = 7.4): 5.128329
• Log P: 5.128329
• 摩尔折射率: 114.5403 cm^3
• 极化性: 43.621243 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds