2-[4-(2-methoxypyridin-3-yl)phenyl]-N-methylacetamide

• ChemBase编号: 681942
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c(c2ccc(CC(=O)NC)cc2)cccn1)OC
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1cccnc1OC
• InChI: InChI=1S/C15H16N2O2/c1-16-14(18)10-11-5-7-12(8-6-11)13-4-3-9-17-15(13)19-2/h3-9H,10H2,1-2H3,(H,16,18)
• InChIKey: JIJMFFPUJWPWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.423672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8933411
• LogD (pH = 7.4): 1.8940576
• Log P: 1.8940668
• 摩尔折射率: 73.8405 cm^3
• 极化性: 29.647512 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: 1.35
• LOG S: -2.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4