N-benzyl-5-(3,4-difluorophenoxymethyl)-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 860364
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C20H18F2N2O3/c1-2-24(12-14-6-4-3-5-7-14)20(25)19-11-16(27-23-19)13-26-15-8-9-17(21)18(22)10-15/h3-11H,2,12-13H2,1H3
• InChIKey: QYIICKZBSCAPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(3,4-difluorophenoxymethyl)-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(3,4-difluorophenoxymethyl)-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-[(3,4-difluorophenoxy)methyl]-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8751218
• LogD (pH = 7.4): 3.8751218
• Log P: 3.8751218
• 摩尔折射率: 96.7471 cm^3
• 极化性: 35.793728 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7