N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 381556
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N(CCN1CCCCCC1)CC)COc1cnccc1
• Canonical SMILES: CCN(C(=O)COc1cccnc1)CCN1CCCCCC1
• InChI: InChI=1S/C17H27N3O2/c1-2-20(13-12-19-10-5-3-4-6-11-19)17(21)15-22-16-8-7-9-18-14-16/h7-9,14H,2-6,10-13,15H2,1H3
• InChIKey: MEXUYLBAZGBLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.57486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8312999
• LogD (pH = 7.4): -0.13283883
• Log P: 1.3866823
• 摩尔折射率: 87.5752 cm^3
• 极化性: 34.210796 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7