(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 4731
• 分子式: C20H16N2O3
• 平均质量: 332.35264
• 单一同位素质量: 332.11609238
• SMILES: c1(c(cc(cc1)c1cc2c(cc1)/C(=C/c1[nH]ccc1)/C(=O)N2)OC)O
• Canonical SMILES: COc1cc(ccc1O)c1ccc2c(c1)NC(=O)/C/2=C\c1[nH]ccc1
• InChI: InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
• InChIKey: AYSXURJZVXBSRV-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
• 别名: (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE

登记号

• PubChem SID: 99443549; 160968163
• PubChem CID: 10125830

理论计算性质

JChem

• Acid pKa: 9.823449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4510837
• LogD (pH = 7.4): 3.449483
• Log P: 3.4511042
• 摩尔折射率: 97.9479 cm^3
• 极化性: 37.59877 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.49
• LOG S: -3.86
• 溶解度: 4.58e-02 g/l

详细说明

DrugBank - DB07078

Drug information: experimental