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

• ChemBase编号: 591176
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1noc(c1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-15(2)28-13-18(21(29)19(14-28)23(31)26-24(3,4)5)22(30)25-12-17-11-20(32-27-17)16-9-7-6-8-10-16/h6-11,13-15H,12H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: MXQPFFWRNFMORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2298112
• LogD (pH = 7.4): 2.229812
• Log P: 2.2298121
• 摩尔折射率: 122.0166 cm^3
• 极化性: 47.30118 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.79
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 6