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

• ChemBase编号: 210094
• 分子式: C25H22BrNO6
• 平均质量: 512.34928
• 单一同位素质量: 511.06304943
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C25H22BrNO6/c1-3-4-20(24(29)30)27-23(28)10-17-13(2)16-9-18-19(14-5-7-15(26)8-6-14)12-32-21(18)11-22(16)33-25(17)31/h5-9,11-12,20H,3-4,10H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: SROPXUFKUOAGNC-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}pentanoic acid
• IUPAC传统名: 2-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

登记号

• PubChem SID: 164266004
• PubChem CID: 4836240

理论计算性质

• Acid pKa: 3.4792438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5966825
• LogD (pH = 7.4): 1.2268237
• Log P: 4.608305
• 摩尔折射率: 124.4766 cm^3
• 极化性: 50.19258 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds