N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 758718
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CN1C(=O)OCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-13-17-10-14(11-23-19(26)12-25-8-9-28-21(25)27)2-7-18(17)24-20(13)15-3-5-16(22)6-4-15/h2-7,10,24H,8-9,11-12H2,1H3,(H,23,26)
• InChIKey: LBBTYVBFORVQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.14504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8061316
• LogD (pH = 7.4): 2.8061316
• Log P: 2.8061316
• 摩尔折射率: 102.6878 cm^3
• 极化性: 41.297947 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5