3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid

• ChemBase编号: 119704
• 分子式: C22H18O5
• 平均质量: 362.37532
• 单一同位素质量: 362.11542368
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C22H18O5/c1-12-15(8-9-19(23)24)22(25)27-21-13(2)20-17(10-16(12)21)18(11-26-20)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)
• InChIKey: WKCPIBFTVGPWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid
• IUPAC传统名: 3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid
• 别名: 3-(5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid

登记号

• PubChem SID: 162108125
• PubChem CID: 1792572

理论计算性质

• Acid pKa: 4.6450825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4561942
• LogD (pH = 7.4): 1.678753
• Log P: 4.3669705
• 摩尔折射率: 100.0736 cm^3
• 极化性: 40.67375 Å^3
• 极化表面积: 76.74 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