2-(2,4-difluorophenoxy)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 539938
• 分子式: C15H15F2NO3
• 平均质量: 295.2813064
• 单一同位素质量: 295.10199979
• SMILES: o1c(ccc1C)CCNC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCc1ccc(o1)C
• InChI: InChI=1S/C15H15F2NO3/c1-10-2-4-12(21-10)6-7-18-15(19)9-20-14-5-3-11(16)8-13(14)17/h2-5,8H,6-7,9H2,1H3,(H,18,19)
• InChIKey: SOMLJCHDLBPXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[2-(5-methyl-2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.220409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.039936
• LogD (pH = 7.4): 2.0399354
• Log P: 2.039936
• 摩尔折射率: 72.7761 cm^3
• 极化性: 27.2738 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.9
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 6