2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase编号: 194613
• 分子式: C21H15BrO5
• 平均质量: 427.2448
• 单一同位素质量: 426.01028558
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Br
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C21H15BrO5/c1-10-14-7-16-17(12-3-5-13(22)6-4-12)9-26-19(16)11(2)20(14)27-21(25)15(10)8-18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)
• InChIKey: WQRLMRYCRGTIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC传统名: [3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

登记号

• PubChem SID: 164250523
• PubChem CID: 1280448

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.503156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6539018
• LogD (pH = 7.4): 1.8847269
• Log P: 4.6911545
• 摩尔折射率: 103.0954 cm^3
• 极化性: 41.521484 Å^3
• 极化表面积: 76.74 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds