N-cyclooctyl-2-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide

• ChemBase编号: 405634
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1CN(CC(=O)NC1CCCCCCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-24(13-17(25)21-16-9-5-3-2-4-6-10-16)14-18-22-19(23-26-18)15-8-7-11-20-12-15/h7-8,11-12,16H,2-6,9-10,13-14H2,1H3,(H,21,25)
• InChIKey: AIJINSWBQUXRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide
• IUPAC传统名: N-cyclooctyl-2-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide
• 别名: N-cyclooctyl-2-{methyl[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.059066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1657662
• LogD (pH = 7.4): 2.5116997
• Log P: 2.518409
• 摩尔折射率: 110.8177 cm^3
• 极化性: 38.928207 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.83
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6