3-(4-chlorophenyl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 206188
• 分子式: C24H24ClNO6
• 平均质量: 457.90346
• 单一同位素质量: 457.12921517
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)cc(c2)C
• InChI: InChI=1S/C24H24ClNO6/c1-3-4-16-12-22(28)32-20-10-14(2)9-19(23(16)20)31-13-21(27)26-18(24(29)30)11-15-5-7-17(25)8-6-15/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,26,27)(H,29,30)
• InChIKey: WBWXUEXWMMOOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164262098
• PubChem CID: 4616448

理论计算性质

• Acid pKa: 3.323662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3691
• LogD (pH = 7.4): 1.1084926
• Log P: 4.529477
• 摩尔折射率: 119.3428 cm^3
• 极化性: 46.107426 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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