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

• ChemBase编号: 204134
• 分子式: C25H26ClNO6
• 平均质量: 471.93004
• 单一同位素质量: 471.14486524
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)cc(c2)C
• InChI: InChI=1S/C25H26ClNO6/c1-3-4-5-17-13-23(29)33-21-11-15(2)10-20(24(17)21)32-14-22(28)27-19(25(30)31)12-16-6-8-18(26)9-7-16/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,27,28)(H,30,31)
• InChIKey: GEDJNXCDCHZLBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260044
• PubChem CID: 3719891

理论计算性质

• Acid pKa: 3.3236594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8136663
• LogD (pH = 7.4): 1.5530603
• Log P: 4.9740458
• 摩尔折射率: 123.9438 cm^3
• 极化性: 47.940685 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