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

• ChemBase编号: 546713
• 分子式: C20H19FN4O4
• 平均质量: 398.3876632
• 单一同位素质量: 398.13903333
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1C(=O)OCC1)NC(=O)COCC
• Canonical SMILES: CCOCC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O4/c1-2-28-12-17(26)22-19-18-15(24-10-11-29-20(24)27)4-3-5-16(18)25(23-19)14-8-6-13(21)7-9-14/h3-9H,2,10-12H2,1H3,(H,22,23,26)
• InChIKey: NTFQOJABUJDRFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.956337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7850392
• LogD (pH = 7.4): 2.7849264
• Log P: 2.785041
• 摩尔折射率: 104.9758 cm^3
• 极化性: 40.536423 Å^3
• 极化表面积: 85.69 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: 2.94
• LOG S: -4.62
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6