3-(4-chlorophenyl)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 204973
• 分子式: C24H22ClNO6
• 平均质量: 455.88758
• 单一同位素质量: 455.11356511
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CCC3
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H22ClNO6/c1-13-20(10-9-17-16-3-2-4-18(16)24(30)32-22(13)17)31-12-21(27)26-19(23(28)29)11-14-5-7-15(25)8-6-14/h5-10,19H,2-4,11-12H2,1H3,(H,26,27)(H,28,29)
• InChIKey: RVIRQPJKWQYQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164260883
• PubChem CID: 3535623

理论计算性质

• Acid pKa: 3.453278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9801886
• LogD (pH = 7.4): 0.62790763
• Log P: 4.016733
• 摩尔折射率: 117.2967 cm^3
• 极化性: 45.390865 Å^3
• 极化表面积: 101.93 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