2-[4-(5-chloro-2-methoxypyridin-4-yl)phenyl]-N-methylacetamide

• ChemBase编号: 490261
• 分子式: C15H15ClN2O2
• 平均质量: 290.7448
• 单一同位素质量: 290.08220541
• SMILES: c1(c2ccc(CC(=O)NC)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1cc(OC)ncc1Cl
• InChI: InChI=1S/C15H15ClN2O2/c1-17-14(19)7-10-3-5-11(6-4-10)12-8-15(20-2)18-9-13(12)16/h3-6,8-9H,7H2,1-2H3,(H,17,19)
• InChIKey: SOVYVDDMCSRWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.498079
• LogD (pH = 7.4): 2.498111
• Log P: 2.4981115
• 摩尔折射率: 78.6453 cm^3
• 极化性: 31.506138 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: 2.18
• LOG S: -3.18
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4