N-cyclobutyl-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 738967
• 分子式: C15H15FN2O
• 平均质量: 258.2908032
• 单一同位素质量: 258.11684133
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NC1CCC1)C
• InChI: InChI=1S/C15H15FN2O/c1-9-7-13(15(19)18-11-3-2-4-11)12-6-5-10(16)8-14(12)17-9/h5-8,11H,2-4H2,1H3,(H,18,19)
• InChIKey: IUWVATFZXFTQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-cyclobutyl-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-cyclobutyl-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1364355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3881721
• LogD (pH = 7.4): 2.3894064
• Log P: 2.3894222
• 摩尔折射率: 70.5745 cm^3
• 极化性: 27.826286 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.25
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2