2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide

• ChemBase编号: 251672
• 分子式: C11H12ClF2NO2
• 平均质量: 263.6682864
• 单一同位素质量: 263.05246275
• SMILES: C(Oc1ccc(cc1)CCNC(=O)CCl)(F)F
• Canonical SMILES: ClCC(=O)NCCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C11H12ClF2NO2/c12-7-10(16)15-6-5-8-1-3-9(4-2-8)17-11(13)14/h1-4,11H,5-7H2,(H,15,16)
• InChIKey: BNWHWEFDRPJOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide
• IUPAC传统名: 2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide
• 别名: 2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide

登记号

• MDL号: MFCD08729195
• PubChem SID: 164307582
• PubChem CID: 16226949

理论计算性质

• Acid pKa: 11.913998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5129528
• LogD (pH = 7.4): 2.5129411
• Log P: 2.5129528
• 摩尔折射率: 59.9555 cm^3
• 极化性: 22.870157 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.997

产品相关信息

• 纯度: 95%