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

• ChemBase编号: 207218
• 分子式: C24H20ClNO6
• 平均质量: 453.8717
• 单一同位素质量: 453.09791505
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl)NCCCC(=O)O
• InChI: InChI=1S/C24H20ClNO6/c1-13-16-9-18-19(14-4-6-15(25)7-5-14)12-31-20(18)11-21(16)32-24(30)17(13)10-22(27)26-8-2-3-23(28)29/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,26,27)(H,28,29)
• InChIKey: UMFVHSLUQJTHNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263128
• PubChem CID: 1778396

理论计算性质

• Acid pKa: 3.8144512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7451745
• LogD (pH = 7.4): 0.17772838
• Log P: 3.4334157
• 摩尔折射率: 117.4941 cm^3
• 极化性: 47.501354 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds