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

• ChemBase编号: 619260
• 分子式: C20H19FN4O4
• 平均质量: 398.3876632
• 单一同位素质量: 398.13903333
• SMILES: n1(nc(c2c1cccc2N1C(=O)OCC1)NC(=O)CCOC)c1cc(F)ccc1
• Canonical SMILES: COCCC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O4/c1-28-10-8-17(26)22-19-18-15(24-9-11-29-20(24)27)6-3-7-16(18)25(23-19)14-5-2-4-13(21)12-14/h2-7,12H,8-11H2,1H3,(H,22,23,26)
• InChIKey: ZGCMAJSDARYAAS-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]-3-methoxypropanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-3-methoxypropanamide
• 别名: N-[1-(3-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.28989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6652446
• LogD (pH = 7.4): 2.6651926
• Log P: 2.6652458
• 摩尔折射率: 104.9266 cm^3
• 极化性: 40.538868 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: 2.58
• LOG S: -4.31
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6