N-cyclooctyl-2-{[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}acetamide

• ChemBase编号: 654610
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N(C(c1ncccc1)COC)(CC(=O)NC1CCCCCCC1)C
• Canonical SMILES: COCC(c1ccccn1)N(CC(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C19H31N3O2/c1-22(18(15-24-2)17-12-8-9-13-20-17)14-19(23)21-16-10-6-4-3-5-7-11-16/h8-9,12-13,16,18H,3-7,10-11,14-15H2,1-2H3,(H,21,23)
• InChIKey: DXXJSQIXHAQWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}acetamide
• IUPAC传统名: N-cyclooctyl-2-{[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}acetamide
• 别名: N-cyclooctyl-2-[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1430287
• LogD (pH = 7.4): 2.5188613
• Log P: 2.5265474
• 摩尔折射率: 95.7301 cm^3
• 极化性: 37.905956 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.490548
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.71
• LOG S: -2.65
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4