(2R)-2-({[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-methylpentanoic acid

• ChemBase编号: 180755
• 分子式: C22H21Cl2NO6
• 平均质量: 466.31124
• 单一同位素质量: 465.07459276
• SMILES: c12c(c(=O)c(co2)Oc2c(cc(cc2)Cl)Cl)ccc(c1CN[C@@H](C(=O)O)C(CC)C)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1occ(c2=O)Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C22H21Cl2NO6/c1-3-11(2)19(22(28)29)25-9-14-16(26)6-5-13-20(27)18(10-30-21(13)14)31-17-7-4-12(23)8-15(17)24/h4-8,10-11,19,25-26H,3,9H2,1-2H3,(H,28,29)/t11?,19-/m1/s1
• InChIKey: BUOQBVVJGXVRDI-IMFVZPHKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-methylpentanoic acid
• IUPAC传统名: (2R)-2-({[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methyl}amino)-3-methylpentanoic acid

登记号

• PubChem SID: 164236665
• PubChem CID: 16395042

理论计算性质

• Acid pKa: 1.1144738
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1095693
• LogD (pH = 7.4): 0.7200301
• Log P: 2.5901794
• 摩尔折射率: 116.529 cm^3
• 极化性: 45.266075 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 8
• 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