N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 388279
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN1C(=O)OCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CN1CCOC1=O
• InChI: InChI=1S/C20H23FN4O3/c1-20(2)9-16(23-18(26)12-24-7-8-28-19(24)27)15-11-22-25(17(15)10-20)14-5-3-13(21)4-6-14/h3-6,11,16H,7-10,12H2,1-2H3,(H,23,26)
• InChIKey: FKOSZJKKSLOMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.085852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0524173
• LogD (pH = 7.4): 2.0524914
• Log P: 2.052493
• 摩尔折射率: 101.1451 cm^3
• 极化性: 38.941967 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.2
• LOG S: -4.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4