N-[(6-chloropyridin-3-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 593856
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: C(=O)(NCc1cnc(Cl)cc1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C17H17ClN2O2/c1-12(2)11-22-15-6-4-14(5-7-15)17(21)20-10-13-3-8-16(18)19-9-13/h3-9H,1,10-11H2,2H3,(H,20,21)
• InChIKey: SEYXETYFQKFMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.964291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1955156
• LogD (pH = 7.4): 3.1955245
• Log P: 3.1955245
• 摩尔折射率: 88.2628 cm^3
• 极化性: 33.424225 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.5
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6