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

• ChemBase编号: 529290
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1scc(n1)c1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C25H28N4O3S/c1-26-24(31)19-13-29(18-11-7-4-8-12-18)14-20(23(19)30)25(32)28(2)15-22-27-21(16-33-22)17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,18H,4,7-8,11-12,15H2,1-2H3,(H,26,31)
• InChIKey: NOXFDUSSKGBJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3,N5-dimethyl-4-oxo-N3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3,N5-dimethyl-4-oxo-N3-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N,N'-dimethyl-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: 15.113124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1771889
• LogD (pH = 7.4): 3.177207
• Log P: 3.1772072
• 摩尔折射率: 128.3206 cm^3
• 极化性: 50.200653 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -6.56
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6