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

• ChemBase编号: 651173
• 分子式: C24H23F2N3O3
• 平均质量: 439.4545264
• 单一同位素质量: 439.17074805
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1c(F)cccc1F
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C24H23F2N3O3/c1-27-23(31)18-14-29(12-6-9-16-7-3-2-4-8-16)15-19(22(18)30)24(32)28-13-17-20(25)10-5-11-21(17)26/h2-5,7-8,10-11,14-15H,6,9,12-13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: QQNHUTFYTCXTTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1323323
• LogD (pH = 7.4): 3.1323318
• Log P: 3.1323326
• 摩尔折射率: 117.5115 cm^3
• 极化性: 43.73277 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: 2.06
• LOG S: -7.3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8