pentyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 189646
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCCCC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCCCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C23H24O6/c1-3-4-5-11-26-22(24)15-27-17-9-10-19-20(13-17)28-14-21(23(19)25)29-18-8-6-7-16(2)12-18/h6-10,12-14H,3-5,11,15H2,1-2H3
• InChIKey: XYBOGTWBBQVUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: pentyl 2-{[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164245556
• PubChem CID: 1562078

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9746037
• LogD (pH = 7.4): 4.9746037
• Log P: 4.9746037
• 摩尔折射率: 108.3481 cm^3
• 极化性: 41.98023 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 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