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

• ChemBase编号: 764227
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: n1c(noc1C(NC(=O)Cc1c([nH]c2c1cccc2F)C)C)c1ncccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C20H18FN5O2/c1-11-14(13-6-5-7-15(21)18(13)24-11)10-17(27)23-12(2)20-25-19(26-28-20)16-8-3-4-9-22-16/h3-9,12,24H,10H2,1-2H3,(H,23,27)
• InChIKey: VBUVZWYEDXSGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.977926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2314863
• LogD (pH = 7.4): 3.2314758
• Log P: 3.2314863
• 摩尔折射率: 112.4689 cm^3
• 极化性: 39.623608 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5