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

• ChemBase编号: 613870
• 分子式: C23H26N4O3S2
• 平均质量: 470.60754
• 单一同位素质量: 470.14463271
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C1CCCCC1
• InChI: InChI=1S/C23H26N4O3S2/c1-24-21(29)17-12-27(16-7-4-3-5-8-16)13-18(20(17)28)23(30)26(2)11-15-14-32-22(25-15)19-9-6-10-31-19/h6,9-10,12-14,16H,3-5,7-8,11H2,1-2H3,(H,24,29)
• InChIKey: KIFNVMKCIIZCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.954329
• LogD (pH = 7.4): 2.954355
• Log P: 2.9543552
• 摩尔折射率: 135.6987 cm^3
• 极化性: 48.245583 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: 1.57
• LOG S: -5.88
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6