2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid

• ChemBase编号: 5073
• 分子式: C20H24O4
• 平均质量: 328.40216
• 单一同位素质量: 328.16745925
• SMILES: OC(=O)COc1cc(C)c(c(c1)C)Cc1cc(C(C)C)c(O)cc1
• Canonical SMILES: OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
• InChI: InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
• InChIKey: QNAZTOHXCZPOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid
• IUPAC传统名: 4-[(4-hydroxy-3-isopropylphenyl)methyl]-3,5-dimethylphenoxyacetic acid
• 别名: {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid

登记号

• PubChem SID: 99443896; 160968504
• PubChem CID: 9862248

理论计算性质

JChem

• Acid pKa: 3.925452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7724626
• LogD (pH = 7.4): 2.1531231
• Log P: 5.3536386
• 摩尔折射率: 94.5971 cm^3
• 极化性: 36.13179 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.23
• LOG S: -5.1
• 溶解度: 2.61e-03 g/l

详细说明

DrugBank - DB07425

Drug information: experimental