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

• ChemBase编号: 204154
• 分子式: C23H22ClNO6
• 平均质量: 443.87688
• 单一同位素质量: 443.11356511
• SMILES: c1(c2c(oc(=O)c1C)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)c(c(=O)o2)C
• InChI: InChI=1S/C23H22ClNO6/c1-12-8-18(21-13(2)14(3)23(29)31-19(21)9-12)30-11-20(26)25-17(22(27)28)10-15-4-6-16(24)7-5-15/h4-9,17H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: FJNDITZORJKZER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260064
• PubChem CID: 5132175

理论计算性质

• Acid pKa: 3.3230174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8749002
• LogD (pH = 7.4): 0.61476284
• Log P: 4.03589
• 摩尔折射率: 114.4979 cm^3
• 极化性: 44.275013 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