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

• ChemBase编号: 204515
• 分子式: C23H22ClNO6
• 平均质量: 443.87688
• 单一同位素质量: 443.11356511
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H22ClNO6/c1-12-13(2)23(29)31-21-14(3)19(9-8-17(12)21)30-11-20(26)25-18(22(27)28)10-15-4-6-16(24)7-5-15/h4-9,18H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: DAUZKCMABFABJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260425
• PubChem CID: 3709116

理论计算性质

• Acid pKa: 3.4546576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.000669
• LogD (pH = 7.4): 0.6474474
• Log P: 4.03589
• 摩尔折射率: 114.4979 cm^3
• 极化性: 44.27495 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