N-butyl-N-[(2-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 336561
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCCC)c[nH]c(=O)cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(=O)[nH]c1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-2-3-10-20(12-14-6-4-5-7-15(14)18)17(22)13-8-9-16(21)19-11-13/h4-9,11H,2-3,10,12H2,1H3,(H,19,21)
• InChIKey: JSGRJSKJQSNXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2833953
• LogD (pH = 7.4): 2.2831492
• Log P: 2.2833993
• 摩尔折射率: 84.3627 cm^3
• 极化性: 31.455421 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.37
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6