N-{[6-(4-methoxy-2-methylphenyl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 844083
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1c(c2c(cc(cc2)OC)C)ccc(c1)CNC(=O)C
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc(cn1)CNC(=O)C
• InChI: InChI=1S/C16H18N2O2/c1-11-8-14(20-3)5-6-15(11)16-7-4-13(10-18-16)9-17-12(2)19/h4-8,10H,9H2,1-3H3,(H,17,19)
• InChIKey: OYBOFEWKVSIVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(4-methoxy-2-methylphenyl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(4-methoxy-2-methylphenyl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(4-methoxy-2-methylphenyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.382117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0762672
• LogD (pH = 7.4): 2.0888512
• Log P: 2.0890143
• 摩尔折射率: 78.0869 cm^3
• 极化性: 31.40463 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.68
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4