N3-benzyl-4-oxo-1-(propan-2-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 377759
• 分子式: C25H24F3N3O4
• 平均质量: 487.4709696
• 单一同位素质量: 487.17189092
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H24F3N3O4/c1-16(2)31-14-20(23(33)29-12-17-6-4-3-5-7-17)22(32)21(15-31)24(34)30-13-18-8-10-19(11-9-18)35-25(26,27)28/h3-11,14-16H,12-13H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: BFDVRMQOBGLHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-4-oxo-1-(propan-2-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-1-isopropyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-benzyl-1-isopropyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.533112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3181934
• LogD (pH = 7.4): 4.318193
• Log P: 4.3181934
• 摩尔折射率: 119.9604 cm^3
• 极化性: 46.20702 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: 3.13
• LOG S: -8.01
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7