3,3-bis(4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 4367
• 分子式: C20H15NO3
• 平均质量: 317.338
• 单一同位素质量: 317.10519335
• SMILES: O=C1Nc2c(C1(c1ccc(O)cc1)c1ccc(O)cc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)C1(c2ccc(cc2)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
• InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-bis(4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: oxyphenisatin; 3,3-bis(4-hydroxyphenyl)-2,3-dihydro-1H-indol-2-one
• 商标名: Critex; Diphenolisatin; Hoscolax; Isatinbisphenol; Isolax; Lavema; Neodrast; Normalax; Nourilax; Phenolisatin; Propellax; Recolon; Veripaque
• 别名: 1,3-Dihydro-3,3-bis(4-hydroxyphenyl)-2H-indol-2-one; 3,3-Bis(4-hydroxyphenyl)-oxindole; 4,4'-Dihydroxydiphenylisatin; 3,3-Bis(p-hydroxyphenyl)oxindole; 3,3-Bis(p-hydroxyphenyl)-2-indolinone; 3,3-Bis(4-hydroxyphenyl)oxindole; Dihydroxyphenoloxindol; Oxifenisatina [inn-spanish]; Oxiphenisatinum; Oxyphenisatine; Oxyphenisatinum [inn-latin]; Oxyphenisatin; ACETPHENOLISATIN; Oxyphenisatine

登记号

• CAS号: 125-13-3
• PubChem SID: 160967799; 46508827
• PubChem CID: 31315

理论计算性质

JChem

• Acid pKa: 9.179456
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8314378
• LogD (pH = 7.4): 3.8243835
• Log P: 3.8315282
• 摩尔折射率: 93.6903 cm^3
• 极化性: 34.861794 Å^3
• 极化表面积: 69.56 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: 3.78
• LOG S: -4.4
• 溶解度: 1.25e-02 g/l

分子性质

产品相关信息

• 应用领域: Laxative

详细说明

DrugBank - DB04823

• Drug Groups: withdrawn
• Description: A laxative that undergoes enterohepatic circulation. It may cause jaundice.