3-(4-chlorophenyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 205711
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-11-7-17(25)20-12(2)15(22(29)30-18(20)8-11)10-19(26)24-16(21(27)28)9-13-3-5-14(23)6-4-13/h3-8,16,25H,9-10H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: GAMCCUGULWMXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164261621
• PubChem CID: 5927944

理论计算性质

• Acid pKa: 3.3749871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4219211
• LogD (pH = 7.4): -0.060970612
• Log P: 3.5363398
• 摩尔折射率: 110.1974 cm^3
• 极化性: 42.37534 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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