5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 342782
• 分子式: C22H17F2N3O4
• 平均质量: 425.3848864
• 单一同位素质量: 425.11871248
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H17F2N3O4/c1-27(12-16-10-21(31-25-16)14-5-3-2-4-6-14)22(28)19-11-17(30-26-19)13-29-20-8-7-15(23)9-18(20)24/h2-11H,12-13H2,1H3
• InChIKey: OAPNKEMOEBOEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.531557
• LogD (pH = 7.4): 3.5315578
• Log P: 3.5315578
• 摩尔折射率: 107.932 cm^3
• 极化性: 40.890785 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.71
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 7