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

• ChemBase编号: 581872
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C19H16N6O3/c1-24-13-7-4-8-14(25-9-10-28-19(25)27)15(13)16(23-24)22-18(26)17-20-11-5-2-3-6-12(11)21-17/h2-8H,9-10H2,1H3,(H,20,21)(H,22,23,26)
• InChIKey: OFDZVLDDEVBBRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3046665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3189783
• LogD (pH = 7.4): 2.2752697
• Log P: 2.3196719
• 摩尔折射率: 113.1573 cm^3
• 极化性: 40.02944 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.45
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3