N-cyclooctyl-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 666265
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: c1(C(=O)NC2CCCCCCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H24N2O2/c1-2-13-10-12(11-15(19)17-13)16(20)18-14-8-6-4-3-5-7-9-14/h10-11,14H,2-9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: XYFVLYBKGIDBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-cyclooctyl-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-cyclooctyl-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938045
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2816496
• LogD (pH = 7.4): 2.2815406
• Log P: 2.2816522
• 摩尔折射率: 81.3227 cm^3
• 极化性: 30.674536 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.39
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3