methyl 2-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 196434
• 分子式: C23H24O5
• 平均质量: 380.43366
• 单一同位素质量: 380.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(ccc(c1)C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)ccc1C
• InChI: InChI=1S/C23H24O5/c1-13-6-7-14(2)17(10-13)12-27-20-9-8-18-15(3)19(11-21(24)26-5)23(25)28-22(18)16(20)4/h6-10H,11-12H2,1-5H3
• InChIKey: HCHGSHROQRFAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164252344
• PubChem CID: 1800861

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.855592
• LogD (pH = 7.4): 4.855592
• Log P: 4.855592
• 摩尔折射率: 107.4226 cm^3
• 极化性: 41.230045 Å^3
• 极化表面积: 61.83 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