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

• ChemBase编号: 204225
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc2)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H20ClNO6/c1-12-13(2)22(28)30-19-10-16(7-8-17(12)19)29-11-20(25)24-18(21(26)27)9-14-3-5-15(23)6-4-14/h3-8,10,18H,9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: FEYCRZUJWRGTAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260135
• PubChem CID: 3727288

理论计算性质

• Acid pKa: 3.3402264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3778539
• LogD (pH = 7.4): 0.105197474
• Log P: 3.5224688
• 摩尔折射率: 109.4567 cm^3
• 极化性: 42.51561 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