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

• ChemBase编号: 458556
• 分子式: C22H26F3N3O4
• 平均质量: 453.4547496
• 单一同位素质量: 453.18754099
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H26F3N3O4/c1-13(2)28-11-16(18(29)17(12-28)20(31)27-21(3,4)5)19(30)26-10-14-6-8-15(9-7-14)32-22(23,24)25/h6-9,11-13H,10H2,1-5H3,(H,26,30)(H,27,31)
• InChIKey: IXPBVKMSIUICRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6476796
• LogD (pH = 7.4): 3.6476798
• Log P: 3.64768
• 摩尔折射率: 109.1534 cm^3
• 极化性: 42.20607 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -7.22
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6