2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide

• ChemBase编号: 260698
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: c1(N2CCOCC2)c(cc(cc1)CNC(=O)CCl)F
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)F)N1CCOCC1
• InChI: InChI=1S/C13H16ClFN2O2/c14-8-13(18)16-9-10-1-2-12(11(15)7-10)17-3-5-19-6-4-17/h1-2,7H,3-6,8-9H2,(H,16,18)
• InChIKey: SKNFVIDKIHRHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide
• 别名: 2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide

登记号

• MDL号: MFCD22421922
• PubChem SID: 164316608
• PubChem CID: 71758720

理论计算性质

• Acid pKa: 12.382503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.48745
• LogD (pH = 7.4): 1.487446
• Log P: 1.48745
• 摩尔折射率: 72.4479 cm^3
• 极化性: 27.122149 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): 1.697

产品相关信息

• 纯度: 95%