7-methyl-9-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 187588
• 分子式: C22H20O4
• 平均质量: 348.3918
• 单一同位素质量: 348.13615912
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)c1ccccc1)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)c2ccccc2)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O4/c1-13-11-18(25-14(2)21(23)15-7-4-3-5-8-15)20-16-9-6-10-17(16)22(24)26-19(20)12-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
• InChIKey: DYBNZLJIMZQRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-9-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-methyl-9-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164243498
• PubChem CID: 3751291

理论计算性质

• Log P: 4.6158843
• 摩尔折射率: 98.8865 cm^3
• 极化性: 38.102436 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.91963
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6158843
• LogD (pH = 7.4): 4.6158843

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds