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

• ChemBase编号: 552352
• 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)NCc1ccc(c2nc(on2)C)cc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C21H19FN4O2/c1-12-17(16-4-3-5-18(22)20(16)24-12)10-19(27)23-11-14-6-8-15(9-7-14)21-25-13(2)28-26-21/h3-9,24H,10-11H2,1-2H3,(H,23,27)
• InChIKey: ZXDMPQUEGKFCGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5952618
• LogD (pH = 7.4): 3.5952618
• Log P: 3.595262
• 摩尔折射率: 115.6176 cm^3
• 极化性: 40.416153 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.4
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5