2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid

• ChemBase编号: 209607
• 分子式: C24H20BrNO6
• 平均质量: 498.3227
• 单一同位素质量: 497.04739937
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C24H20BrNO6/c1-3-19(23(28)29)26-22(27)9-16-12(2)15-8-17-18(13-4-6-14(25)7-5-13)11-31-20(17)10-21(15)32-24(16)30/h4-8,10-11,19H,3,9H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: PGHHRZUDMKIHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid
• IUPAC传统名: 2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}butanoic acid

登记号

• PubChem SID: 164265517
• PubChem CID: 4835687

理论计算性质

• Acid pKa: 3.4025192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.078569
• LogD (pH = 7.4): 0.7614583
• Log P: 4.1637363
• 摩尔折射率: 119.8756 cm^3
• 极化性: 48.36066 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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