N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 363985
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1n(c2c(c1CNC(=O)c1nc(oc1)COc1ccccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1coc(n1)COc1ccccc1)nn2C
• InChI: InChI=1S/C21H20N4O3/c1-14-8-9-19-16(10-14)17(24-25(19)2)11-22-21(26)18-12-28-20(23-18)13-27-15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,22,26)
• InChIKey: UDKCWBXAVQXGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.035161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.78137
• LogD (pH = 7.4): 2.7813675
• Log P: 2.7813766
• 摩尔折射率: 115.136 cm^3
• 极化性: 40.52426 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6