4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(pyridin-3-yl)propyl]benzamide

• ChemBase编号: 746872
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)NCCCc1cnccc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c1-15(2)14-23-18-9-7-17(8-10-18)19(22)21-12-4-6-16-5-3-11-20-13-16/h3,5,7-11,13H,1,4,6,12,14H2,2H3,(H,21,22)
• InChIKey: XCWFYMDBXWRREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(pyridin-3-yl)propyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(pyridin-3-yl)propyl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(3-pyridin-3-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.062164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0120766
• LogD (pH = 7.4): 3.1032014
• Log P: 3.1045325
• 摩尔折射率: 91.7527 cm^3
• 极化性: 35.182327 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.91
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8