8-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 475449
• 分子式: C19H13FN4O2
• 平均质量: 348.3305232
• 单一同位素质量: 348.1022539
• SMILES: n1c(oc(n1)CNC(=O)c1nc2c(F)cccc2cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H13FN4O2/c20-14-8-4-7-12-9-10-15(22-17(12)14)18(25)21-11-16-23-24-19(26-16)13-5-2-1-3-6-13/h1-10H,11H2,(H,21,25)
• InChIKey: IPUJTVSVWZRAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.585504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5376186
• LogD (pH = 7.4): 2.5376186
• Log P: 2.5376186
• 摩尔折射率: 103.7656 cm^3
• 极化性: 36.262684 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.8
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4