8-fluoro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 331086
• 分子式: C18H13FN4O2S
• 平均质量: 368.3848232
• 单一同位素质量: 368.0743249
• SMILES: n1c(noc1CNC(=O)c1nc2c(F)cccc2cc1)Cc1sccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H13FN4O2S/c19-13-5-1-3-11-6-7-14(21-17(11)13)18(24)20-10-16-22-15(23-25-16)9-12-4-2-8-26-12/h1-8H,9-10H2,(H,20,24)
• InChIKey: NJNCRZSZWUFLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.538848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6166372
• LogD (pH = 7.4): 3.6166372
• Log P: 3.6166372
• 摩尔折射率: 94.5907 cm^3
• 极化性: 36.049923 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5