2-(3-hydroxyphenyl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 781526
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)Cc1cc(O)ccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOC1=O)C)Cc1cccc(c1)O
• InChI: InChI=1S/C19H18N4O4/c1-22-14-6-3-7-15(23-8-9-27-19(23)26)17(14)18(21-22)20-16(25)11-12-4-2-5-13(24)10-12/h2-7,10,24H,8-9,11H2,1H3,(H,20,21,25)
• InChIKey: JYMOJFIEEXMVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]acetamide
• 别名: 2-(3-hydroxyphenyl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.431819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.332417
• LogD (pH = 7.4): 2.328477
• Log P: 2.3324687
• 摩尔折射率: 110.8019 cm^3
• 极化性: 38.17841 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.92
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4