N-ethyl-6-(6-fluoroquinolin-8-yl)pyridine-3-carboxamide

• ChemBase编号: 729822
• 分子式: C17H14FN3O
• 平均质量: 295.3109632
• 单一同位素质量: 295.1120903
• SMILES: c1(c2c(cc(c1)F)cccn2)c1ncc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cc(F)cc2c1nccc2
• InChI: InChI=1S/C17H14FN3O/c1-2-19-17(22)12-5-6-15(21-10-12)14-9-13(18)8-11-4-3-7-20-16(11)14/h3-10H,2H2,1H3,(H,19,22)
• InChIKey: YSNJSGVXPSODGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(6-fluoroquinolin-8-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(6-fluoroquinolin-8-yl)pyridine-3-carboxamide
• 别名: N-ethyl-6-(6-fluoroquinolin-8-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.849515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5190747
• LogD (pH = 7.4): 2.5201166
• Log P: 2.52013
• 摩尔折射率: 81.5267 cm^3
• 极化性: 33.177635 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 1.48
• LOG S: -2.62
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3