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

• ChemBase编号: 738147
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1nc(cs1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H32N4O3S/c1-27(2,3)30-26(34)21-16-31(19-12-8-5-9-13-19)15-20(24(21)32)25(33)28-14-23-29-22(17-35-23)18-10-6-4-7-11-18/h4,6-7,10-11,15-17,19H,5,8-9,12-14H2,1-3H3,(H,28,33)(H,30,34)
• InChIKey: CHXHKRPMKKAZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.24924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.007472
• LogD (pH = 7.4): 4.00749
• Log P: 4.007491
• 摩尔折射率: 137.2295 cm^3
• 极化性: 53.882305 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -8.62
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7