2-(5-methoxypyridin-3-yl)-N-methylbenzamide

• ChemBase编号: 675068
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c1(c(c2cc(cnc2)OC)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccccc1c1cncc(c1)OC
• InChI: InChI=1S/C14H14N2O2/c1-15-14(17)13-6-4-3-5-12(13)10-7-11(18-2)9-16-8-10/h3-9H,1-2H3,(H,15,17)
• InChIKey: HUZRFTHOYHXSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxypyridin-3-yl)-N-methylbenzamide
• IUPAC传统名: 2-(5-methoxypyridin-3-yl)-N-methylbenzamide
• 别名: 2-(5-methoxypyridin-3-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.294519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2946626
• LogD (pH = 7.4): 1.3191208
• Log P: 1.3194438
• 摩尔折射率: 69.4756 cm^3
• 极化性: 27.581402 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.22
• LOG S: -2.01
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3