N'-cyclooctyl-N-[(5-ethylpyridin-2-yl)methyl]butanediamide

• ChemBase编号: 625667
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c(CNC(=O)CCC(=O)NC2CCCCCCC2)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-16-10-11-18(21-14-16)15-22-19(24)12-13-20(25)23-17-8-6-4-3-5-7-9-17/h10-11,14,17H,2-9,12-13,15H2,1H3,(H,22,24)(H,23,25)
• InChIKey: HYENUYGUAWVMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclooctyl-N-[(5-ethylpyridin-2-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclooctyl-N-[(5-ethylpyridin-2-yl)methyl]succinamide
• 别名: N-cyclooctyl-N'-[(5-ethylpyridin-2-yl)methyl]succinamide

理论计算性质

JChem

• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.246443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.620029
• LogD (pH = 7.4): 2.6689901
• Log P: 2.6696544
• 摩尔折射率: 98.7667 cm^3
• 极化性: 38.659836 Å^3

Provided by Chembridge

• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.11