1-[6-(4-methoxy-3,5-dimethylphenyl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 732999
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c1(cc(c(c(c1)C)OC)C)c1ncc(C(=O)C)cc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C16H17NO2/c1-10-7-14(8-11(2)16(10)19-4)15-6-5-13(9-17-15)12(3)18/h5-9H,1-4H3
• InChIKey: ZPJFGBSCVIKMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-methoxy-3,5-dimethylphenyl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(4-methoxy-3,5-dimethylphenyl)pyridin-3-yl]ethanone
• 别名: 1-[6-(4-methoxy-3,5-dimethylphenyl)pyridin-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.669144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2127101
• LogD (pH = 7.4): 3.2154334
• Log P: 3.2154682
• 摩尔折射率: 75.6137 cm^3
• 极化性: 30.194874 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.13
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3