2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(4-chlorophenyl)propanoic acid

• ChemBase编号: 206464
• 分子式: C29H26ClNO6
• 平均质量: 519.97284
• 单一同位素质量: 519.14486524
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H26ClNO6/c1-17-22-12-13-25(18(2)27(22)37-29(35)23(17)14-19-6-4-3-5-7-19)36-16-26(32)31-24(28(33)34)15-20-8-10-21(30)11-9-20/h3-13,24H,14-16H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: XOORWTOWECGVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(4-chlorophenyl)propanoic acid
• IUPAC传统名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(4-chlorophenyl)propanoic acid

登记号

• PubChem SID: 164262374
• PubChem CID: 3633752

理论计算性质

• Acid pKa: 3.454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5784109
• LogD (pH = 7.4): 2.225638
• Log P: 5.614263
• 摩尔折射率: 139.1939 cm^3
• 极化性: 53.82181 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds