2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(4-chlorophenyl)propanoic acid

• ChemBase编号: 205011
• 分子式: C21H17Cl2NO6
• 平均质量: 450.26878
• 单一同位素质量: 449.04329263
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H17Cl2NO6/c1-10-13-7-15(23)17(25)9-18(13)30-21(29)14(10)8-19(26)24-16(20(27)28)6-11-2-4-12(22)5-3-11/h2-5,7,9,16,25H,6,8H2,1H3,(H,24,26)(H,27,28)
• InChIKey: YRQBQYGXTWDHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(4-chlorophenyl)propanoic acid
• IUPAC传统名: 2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(4-chlorophenyl)propanoic acid

登记号

• PubChem SID: 164260921
• PubChem CID: 5900901

理论计算性质

• Acid pKa: 3.3918257
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4559717
• LogD (pH = 7.4): -0.94474703
• Log P: 3.626963
• 摩尔折射率: 109.961 cm^3
• 极化性: 42.562572 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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