N3-[(2,6-difluoro-3-methylphenyl)methyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 323221
• 分子式: C25H25F2N3O3
• 平均质量: 453.4811064
• 单一同位素质量: 453.18639812
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C25H25F2N3O3/c1-16-10-11-21(26)18(22(16)27)13-29-25(33)20-15-30(14-19(23(20)31)24(32)28-2)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,14-15H,6,9,12-13H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: WBASAIPYILCKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2,6-difluoro-3-methylphenyl)methyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(2,6-difluoro-3-methylphenyl)methyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-N'-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.109649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6457539
• LogD (pH = 7.4): 3.6457534
• Log P: 3.645754
• 摩尔折射率: 122.5527 cm^3
• 极化性: 45.491688 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -7.82
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8