N-(butan-2-yl)-2-(pyridin-3-yloxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 427077
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N(C(=O)COc1cnccc1)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)COc1cccnc1)Cc1ccncc1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-14(2)20(12-15-6-9-18-10-7-15)17(21)13-22-16-5-4-8-19-11-16/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: LYVCYNNDOUKZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(pyridin-3-yloxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(pyridin-3-yloxy)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-N-(pyridin-4-ylmethyl)-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.511963
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3437409
• LogD (pH = 7.4): 1.5164732
• Log P: 1.519001
• 摩尔折射率: 84.2116 cm^3
• 极化性: 32.896904 Å^3
• 极化表面积: 55.32 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: 1.83
• LOG S: -1.65
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7