1-(butan-2-yl)-N3-cyclooctyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 331529
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C21H33N3O3/c1-4-15(3)24-13-17(20(26)22-5-2)19(25)18(14-24)21(27)23-16-11-9-7-6-8-10-12-16/h13-16H,4-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: CFZCOGNXLSQGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-cyclooctyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-ethyl-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-cyclooctyl-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.115435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0058732
• LogD (pH = 7.4): 3.005874
• Log P: 3.005874
• 摩尔折射率: 107.1537 cm^3
• 极化性: 41.097874 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.79
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4