N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 864024
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(=O)[nH]c(c(c1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN2O3/c1-11-12(2)16(17(23)20-13(11)3)18(24)21(8-9-22)10-14-6-4-5-7-15(14)19/h4-7,22H,8-10H2,1-3H3,(H,20,23)
• InChIKey: KWNDGBLBDLKHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1103817
• LogD (pH = 7.4): 1.1103326
• Log P: 1.1103828
• 摩尔折射率: 91.2396 cm^3
• 极化性: 33.938835 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.44
• LOG S: -2.85
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5