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

• ChemBase编号: 188378
• 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)OCc1c(OC)cccc1)CCC3
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H20O4/c1-13-18(24-12-14-6-3-4-9-19(14)23-2)11-10-16-15-7-5-8-17(15)21(22)25-20(13)16/h3-4,6,9-11H,5,7-8,12H2,1-2H3
• InChIKey: AWJGDZWHOLOYIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244288
• PubChem CID: 2919914

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: 36.881638 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: Derivatives & analogs of Natural Compounds