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

• ChemBase编号: 465179
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1C(=O)OCC1)NC(=O)CN
• Canonical SMILES: NCC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H16FN5O3/c19-11-4-6-12(7-5-11)24-14-3-1-2-13(23-8-9-27-18(23)26)16(14)17(22-24)21-15(25)10-20/h1-7H,8-10,20H2,(H,21,22,25)
• InChIKey: TWXNXMCYMSCZHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.121757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6936495
• LogD (pH = 7.4): 1.0005506
• Log P: 1.6782248
• 摩尔折射率: 97.1335 cm^3
• 极化性: 37.6777 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 4