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

• ChemBase编号: 839102
• 分子式: C16H16ClFN2O2
• 平均质量: 322.7618432
• 单一同位素质量: 322.08843366
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1CNC(=O)c1cc(C)c(n(c1=O)C)C)Cl
• InChI: InChI=1S/C16H16ClFN2O2/c1-9-7-11(16(22)20(3)10(9)2)15(21)19-8-12-13(17)5-4-6-14(12)18/h4-7H,8H2,1-3H3,(H,19,21)
• InChIKey: LLHNTXOESKKTPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.161168
• LogD (pH = 7.4): 2.161168
• Log P: 2.1611683
• 摩尔折射率: 85.4701 cm^3
• 极化性: 31.54048 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.2
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3