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

• ChemBase编号: 816731
• 分子式: C26H24N4O3S
• 平均质量: 472.55876
• 单一同位素质量: 472.15691165
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H24N4O3S/c1-2-27-25(32)20-15-30(14-18-9-5-3-6-10-18)16-21(24(20)31)26(33)28-13-23-29-22(17-34-23)19-11-7-4-8-12-19/h3-12,15-17H,2,13-14H2,1H3,(H,27,32)(H,28,33)
• InChIKey: ODHXRSYAJCHZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-ethyl-4-oxo-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-ethyl-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: 13.122861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2355232
• LogD (pH = 7.4): 3.2355409
• Log P: 3.2355418
• 摩尔折射率: 131.7709 cm^3
• 极化性: 51.311386 Å^3
• 极化表面积: 91.4 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: 1.83
• LOG S: -7.7
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7