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

• ChemBase编号: 314762
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCOc1nonc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCOc1nonc1C
• InChI: InChI=1S/C16H17FN4O3/c1-9-12(11-4-3-5-13(17)15(11)19-9)8-14(22)18-6-7-23-16-10(2)20-24-21-16/h3-5,19H,6-8H2,1-2H3,(H,18,22)
• InChIKey: UHOQFSHQYJPRBN-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-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.143033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4274753
• LogD (pH = 7.4): 1.4274753
• Log P: 1.4274755
• 摩尔折射率: 86.3649 cm^3
• 极化性: 32.741547 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.99
• LOG S: -4.18
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6