4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 499541
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)NCCc1ccncc1
• InChI: InChI=1S/C18H20N2O2/c1-14(2)13-22-17-5-3-16(4-6-17)18(21)20-12-9-15-7-10-19-11-8-15/h3-8,10-11H,1,9,12-13H2,2H3,(H,20,21)
• InChIKey: UWDZAJLRAPSGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.057746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5436687
• LogD (pH = 7.4): 2.6582277
• Log P: 2.6599638
• 摩尔折射率: 87.1517 cm^3
• 极化性: 33.338364 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.48
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7