N-[(2-chloro-6-fluorophenyl)methyl]-N,6-diethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 631954
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)CC)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCN(C(=O)c1cc(CC)[nH]c(=O)c1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H18ClFN2O2/c1-3-12-8-11(9-16(22)20-12)17(23)21(4-2)10-13-14(18)6-5-7-15(13)19/h5-9H,3-4,10H2,1-2H3,(H,20,22)
• InChIKey: VLYHKVCOWCDSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N,6-diethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N,6-diethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6449459
• LogD (pH = 7.4): 2.6448367
• Log P: 2.644948
• 摩尔折射率: 90.3856 cm^3
• 极化性: 33.370495 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.34
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5