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

• ChemBase编号: 849328
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C18H20N6O3/c1-3-14-19-7-8-23(14)11-15(25)20-17-16-12(22(2)21-17)5-4-6-13(16)24-9-10-27-18(24)26/h4-8H,3,9-11H2,1-2H3,(H,20,21,25)
• InChIKey: IRYXGNHEEIHNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-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: 11.084626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42263365
• LogD (pH = 7.4): 1.2297425
• Log P: 1.4050758
• 摩尔折射率: 110.5171 cm^3
• 极化性: 38.008553 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5