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

• ChemBase编号: 820759
• 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)CCc1ccccc1)C(=O)NCC)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C25H25F2N3O3/c1-3-28-24(32)19-14-30(12-11-17-7-5-4-6-8-17)15-20(23(19)31)25(33)29-13-18-21(26)10-9-16(2)22(18)27/h4-10,14-15H,3,11-13H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: LQHSIWOJOXYMDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.172834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5579932
• LogD (pH = 7.4): 3.5579927
• Log P: 3.5579934
• 摩尔折射率: 122.7003 cm^3
• 极化性: 45.490913 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: 2.7
• LOG S: -7.88
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7