8-fluoro-N-[1-(methylcarbamoyl)cyclohexyl]quinoline-2-carboxamide

• ChemBase编号: 378583
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: n1c(C(=O)NC2(C(=O)NC)CCCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H20FN3O2/c1-20-17(24)18(10-3-2-4-11-18)22-16(23)14-9-8-12-6-5-7-13(19)15(12)21-14/h5-9H,2-4,10-11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: LPOFOUUDXZXBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(methylcarbamoyl)cyclohexyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(methylcarbamoyl)cyclohexyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-{1-[(methylamino)carbonyl]cyclohexyl}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.562848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6559036
• LogD (pH = 7.4): 2.6559036
• Log P: 2.6559036
• 摩尔折射率: 87.6563 cm^3
• 极化性: 34.658596 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3