2-ethyl-4-methyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 486897
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C)C
• InChI: InChI=1S/C18H19N5O4/c1-4-13-19-10(2)15(27-13)17(24)20-16-14-11(22(3)21-16)6-5-7-12(14)23-8-9-26-18(23)25/h5-7H,4,8-9H2,1-3H3,(H,20,21,24)
• InChIKey: KNEPDJZOCZEEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4727226
• LogD (pH = 7.4): 1.4721119
• Log P: 1.472732
• 摩尔折射率: 109.0156 cm^3
• 极化性: 37.113777 Å^3
• 极化表面积: 102.49 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4