N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 670998
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N1CCSCC1)NC1CCCCCCC1
• InChI: InChI=1S/C25H32N4O3S/c30-23-21(24(31)27-19-8-4-2-1-3-5-9-19)17-28(16-20-10-6-7-11-26-20)18-22(23)25(32)29-12-14-33-15-13-29/h6-7,10-11,17-19H,1-5,8-9,12-16H2,(H,27,31)
• InChIKey: JXNCBIBPOYEEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-4-oxo-1-(2-pyridinylmethyl)-5-(4-thiomorpholinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.071141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5088785
• LogD (pH = 7.4): 2.5260444
• Log P: 2.526268
• 摩尔折射率: 130.904 cm^3
• 极化性: 50.28651 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -6.2
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5