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

• ChemBase编号: 515865
• 分子式: C21H19FN4O4
• 平均质量: 410.3983632
• 单一同位素质量: 410.13903333
• SMILES: c1(nn(c2c1c(N1C(=O)OCC1)ccc2)c1ccc(cc1)F)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O4/c22-14-4-6-15(7-5-14)26-17-3-1-2-16(25-9-11-30-21(25)28)18(17)19(24-26)23-20(27)13-8-10-29-12-13/h1-7,13H,8-12H2,(H,23,24,27)
• InChIKey: CGBWZUUPRJACSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.734698
• LogD (pH = 7.4): 2.7346401
• Log P: 2.7346992
• 摩尔折射率: 107.7695 cm^3
• 极化性: 41.65213 Å^3
• 极化表面积: 85.69 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: 2.34
• LOG S: -4.19
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4