7-[(4-methoxyphenyl)methoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 188508
• 分子式: C21H20O4
• 平均质量: 336.3811
• 单一同位素质量: 336.13615912
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1ccc(cc1)OC)CCC3
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H20O4/c1-13-19(24-12-14-6-8-15(23-2)9-7-14)11-10-17-16-4-3-5-18(16)21(22)25-20(13)17/h6-11H,3-5,12H2,1-2H3
• InChIKey: ZEWOHZKPMUYUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxyphenyl)methoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-[(4-methoxyphenyl)methoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164244418
• PubChem CID: 854113

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3816996
• LogD (pH = 7.4): 4.3816996
• Log P: 4.3816996
• 摩尔折射率: 95.5667 cm^3
• 极化性: 36.881325 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds