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

• ChemBase编号: 204129
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H20ClNO6/c1-12-7-17(21-13(2)9-20(26)30-18(21)8-12)29-11-19(25)24-16(22(27)28)10-14-3-5-15(23)6-4-14/h3-9,16H,10-11H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: IXJYBHDPOWDVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260039
• PubChem CID: 3422474

理论计算性质

• Acid pKa: 3.3246055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4808599
• LogD (pH = 7.4): 0.21956286
• Log P: 3.6403396
• 摩尔折射率: 110.1408 cm^3
• 极化性: 42.44401 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