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

• ChemBase编号: 194151
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)OC
• InChI: InChI=1S/C22H22O6/c1-13-17-8-9-19(27-12-15-6-5-7-16(10-15)25-3)14(2)21(17)28-22(24)18(13)11-20(23)26-4/h5-10H,11-12H2,1-4H3
• InChIKey: YBLLBLRSGIHCIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250061
• PubChem CID: 1332807

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6710777
• LogD (pH = 7.4): 3.6710777
• Log P: 3.6710777
• 摩尔折射率: 103.8034 cm^3
• 极化性: 40.231018 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 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