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

• ChemBase编号: 592612
• 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)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O4/c22-13-6-8-14(9-7-13)26-16-4-1-3-15(25-10-12-30-21(25)28)18(16)19(24-26)23-20(27)17-5-2-11-29-17/h1,3-4,6-9,17H,2,5,10-12H2,(H,23,24,27)/t17-/m1/s1
• InChIKey: YTKMDKLIIXGMFO-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.915193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0459847
• LogD (pH = 7.4): 3.0458608
• Log P: 3.045987
• 摩尔折射率: 107.5135 cm^3
• 极化性: 41.65211 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: 2.25
• LOG S: -4.11
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4