1-benzyl-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 839469
• 分子式: C24H22F3N3O4
• 平均质量: 473.4443896
• 单一同位素质量: 473.15624086
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H22F3N3O4/c1-2-28-22(32)19-14-30(13-17-6-4-3-5-7-17)15-20(21(19)31)23(33)29-12-16-8-10-18(11-9-16)34-24(25,26)27/h3-11,14-15H,2,12-13H2,1H3,(H,28,32)(H,29,33)
• InChIKey: VIEFCSNURUCBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-ethyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-ethyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.587434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9016182
• LogD (pH = 7.4): 3.9016182
• Log P: 3.9016185
• 摩尔折射率: 115.5416 cm^3
• 极化性: 44.38398 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -7.51
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7