2-(2,4-difluorophenoxy)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide

• ChemBase编号: 353077
• 分子式: C18H14F2N2O3
• 平均质量: 344.3121664
• 单一同位素质量: 344.09724876
• SMILES: n1c(occ1CNC(=O)COc1c(cc(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H14F2N2O3/c19-13-6-7-16(15(20)8-13)24-11-17(23)21-9-14-10-25-18(22-14)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,21,23)
• InChIKey: NXYYWLVCMRGDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.541422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7683005
• LogD (pH = 7.4): 2.768274
• Log P: 2.7683017
• 摩尔折射率: 95.6589 cm^3
• 极化性: 32.985508 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.43
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6