N3-butyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 825545
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H36N4O3/c1-3-4-16-29(2)26(33)23-19-30(17-21-14-10-11-15-27-21)18-22(24(23)31)25(32)28-20-12-8-6-5-7-9-13-20/h10-11,14-15,18-20H,3-9,12-13,16-17H2,1-2H3,(H,28,32)
• InChIKey: MBQVAQSCDLHYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-N5-cyclooctyl-N3-methyl-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-butyl-N'-cyclooctyl-N-methyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.105297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4716187
• LogD (pH = 7.4): 3.4887846
• Log P: 3.4890082
• 摩尔折射率: 129.4175 cm^3
• 极化性: 49.78702 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.83
• LOG S: -6.46
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6