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

• ChemBase编号: 205030
• 分子式: C24H24ClNO6
• 平均质量: 457.90346
• 单一同位素质量: 457.12921517
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClNO6/c1-2-3-4-16-12-23(28)32-21-13-18(9-10-19(16)21)31-14-22(27)26-20(24(29)30)11-15-5-7-17(25)8-6-15/h5-10,12-13,20H,2-4,11,14H2,1H3,(H,26,27)(H,29,30)
• InChIKey: GMVSKSLBSAPQQF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260940
• PubChem CID: 4366655

理论计算性质

• Acid pKa: 3.3409648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3167124
• LogD (pH = 7.4): 1.0435212
• Log P: 4.460624
• 摩尔折射率: 118.9026 cm^3
• 极化性: 46.179775 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 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