1-cyclohexyl-N3-[(2,6-difluorophenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 553831
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1c(F)cccc1F
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1c(F)cccc1F)C1CCCCC1
• InChI: InChI=1S/C21H23F2N3O3/c1-24-20(28)15-11-26(13-6-3-2-4-7-13)12-16(19(15)27)21(29)25-10-14-17(22)8-5-9-18(14)23/h5,8-9,11-13H,2-4,6-7,10H2,1H3,(H,24,28)(H,25,29)
• InChIKey: XXWXKGXVLCMWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-[(2,6-difluorophenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-[(2,6-difluorophenyl)methyl]-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-(2,6-difluorobenzyl)-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.050328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4739
• LogD (pH = 7.4): 2.4738994
• Log P: 2.4739
• 摩尔折射率: 104.5571 cm^3
• 极化性: 39.06701 Å^3
• 极化表面积: 78.51 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: 1.61
• LOG S: -6.51
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5