2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid

• ChemBase编号: 3435
• 分子式: C24H24O4
• 平均质量: 376.44496
• 单一同位素质量: 376.16745925
• SMILES: Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
• Canonical SMILES: OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O
• InChI: InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
• InChIKey: JYHIGYLGYNCMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid
• IUPAC传统名: 4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxyacetic acid
• 别名: GC-24

登记号

• PubChem SID: 160966874; 46504743
• PubChem CID: 448011

理论计算性质

JChem

• Acid pKa: 3.915188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.609356
• LogD (pH = 7.4): 2.9940856
• Log P: 6.2004232
• 摩尔折射率: 110.1435 cm^3
• 极化性: 42.04572 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.21
• LOG S: -5.97
• 溶解度: 4.04e-04 g/l

详细说明

DrugBank - DB03788

Drug information: experimental