2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 487337
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCc1nc(on1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H19FN4O2/c1-13-16(15-8-5-9-17(22)20(15)24-13)12-19(27)23-11-10-18-25-21(28-26-18)14-6-3-2-4-7-14/h2-9,24H,10-12H2,1H3,(H,23,27)
• InChIKey: ZTDWRIZOYMFQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.407381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.744425
• LogD (pH = 7.4): 3.7444248
• Log P: 3.744425
• 摩尔折射率: 115.0775 cm^3
• 极化性: 40.500744 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.55
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6