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

• ChemBase编号: 676472
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: n1(nc(c2c1cccc2N1C(=O)OCC1)NC(=O)C1CCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC1)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O3/c22-14-6-2-7-15(12-14)26-17-9-3-8-16(25-10-11-29-21(25)28)18(17)19(24-26)23-20(27)13-4-1-5-13/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,23,24,27)
• InChIKey: KZBBDHFVXJHMNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.274275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8267183
• LogD (pH = 7.4): 3.8266644
• Log P: 3.8267195
• 摩尔折射率: 105.774 cm^3
• 极化性: 40.93958 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4