2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide

• ChemBase编号: 260699
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: N1(c2c(cc(cc2)CNC(=O)CCl)F)CC(OC(C1)C)C
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)F)N1CC(C)OC(C1)C
• InChI: InChI=1S/C15H20ClFN2O2/c1-10-8-19(9-11(2)21-10)14-4-3-12(5-13(14)17)7-18-15(20)6-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)
• InChIKey: JLJZYFJUQMMLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide
• 别名: 2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide

登记号

• MDL号: MFCD22392241
• PubChem SID: 164316609
• PubChem CID: 71758721

理论计算性质

• Acid pKa: 12.5598955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3206
• LogD (pH = 7.4): 2.3205974
• Log P: 2.3206
• 摩尔折射率: 81.2855 cm^3
• 极化性: 30.772032 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.735

产品相关信息

• 纯度: 95%