8-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]quinoline-2-carboxamide

• ChemBase编号: 794607
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1c(C(=O)NC(Cn2cncc2)C(C)(C)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H21FN4O/c1-19(2,3)16(11-24-10-9-21-12-24)23-18(25)15-8-7-13-5-4-6-14(20)17(13)22-15/h4-10,12,16H,11H2,1-3H3,(H,23,25)
• InChIKey: LXFZYKJJJWADEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.093081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7913203
• LogD (pH = 7.4): 3.2556913
• Log P: 3.322767
• 摩尔折射率: 93.5518 cm^3
• 极化性: 36.892586 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5