5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione

• ChemBase编号: 5751
• 分子式: C20H15N3O4S
• 平均质量: 393.4158
• 单一同位素质量: 393.07832698
• SMILES: O=C1Nc2ccc(c3ocnc3)cc2/C/1=C/Nc1cc2CS(=O)(=O)Cc2cc1
• Canonical SMILES: O=C1Nc2c(/C/1=C/Nc1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1ocnc1
• InChI: InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
• InChIKey: FTQYGMLRLRXBPT-IDUWFGFVSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione
• IUPAC传统名: 5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione
• 别名: 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE

登记号

• PubChem SID: 160969178; 99444595
• PubChem CID: 5288710

理论计算性质

JChem

• Acid pKa: 10.931457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.520952
• LogD (pH = 7.4): 0.5208383
• Log P: 0.52095973
• 摩尔折射率: 107.1303 cm^3
• 极化性: 40.933052 Å^3
• 极化表面积: 101.3 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: 1.49
• LOG S: -3.5
• 溶解度: 1.23e-01 g/l

详细说明

DrugBank - DB08124

Drug information: experimental