2-[4-(5-methoxypyridin-3-yl)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 792234
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(N(C)C)Cc1ccc(c2cc(cnc2)OC)cc1
• Canonical SMILES: COc1cncc(c1)c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C16H18N2O2/c1-18(2)16(19)8-12-4-6-13(7-5-12)14-9-15(20-3)11-17-10-14/h4-7,9-11H,8H2,1-3H3
• InChIKey: QTLFTWDKXVYBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methoxypyridin-3-yl)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(5-methoxypyridin-3-yl)phenyl]-N,N-dimethylacetamide
• 别名: 2-[4-(5-methoxypyridin-3-yl)phenyl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.492403
• LogD (pH = 7.4): 1.5228791
• Log P: 1.5232853
• 摩尔折射率: 78.4237 cm^3
• 极化性: 31.487844 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.63
• LOG S: -2.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4