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

• ChemBase编号: 760240
• 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)CC(C)C)C(=O)NCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C21H33N3O3/c1-4-22-20(26)17-13-24(12-15(2)3)14-18(19(17)25)21(27)23-16-10-8-6-5-7-9-11-16/h13-16H,4-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: SAEGDHJHZOTYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-ethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.115535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.954271
• LogD (pH = 7.4): 2.9542716
• Log P: 2.9542716
• 摩尔折射率: 107.2065 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: 2.46
• LOG S: -5.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4