2-(2-hydroxy-5-phenylphenyl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 5151
• 分子式: C21H15NO3
• 平均质量: 329.3487
• 单一同位素质量: 329.10519335
• SMILES: c1ccc2c(C(=O)N(c3cc(ccc3O)c3ccccc3)C2=O)c1C
• Canonical SMILES: Oc1ccc(cc1N1C(=O)c2c(C1=O)c(C)ccc2)c1ccccc1
• InChI: InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
• InChIKey: ROMNEYAQUBNRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-5-phenylphenyl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-hydroxy-5-phenylphenyl)-4-methylisoindole-1,3-dione
• 别名: 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

登记号

• PubChem SID: 160968581; 99443978
• PubChem CID: 25134257

理论计算性质

JChem

• Acid pKa: 8.153214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.431182
• LogD (pH = 7.4): 4.362093
• Log P: 4.432139
• 摩尔折射率: 96.1474 cm^3
• 极化性: 37.422356 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -4.74
• 溶解度: 5.99e-03 g/l

详细说明

DrugBank - DB07507

Drug information: experimental