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

• ChemBase编号: 354936
• 分子式: C21H16F2N4O4
• 平均质量: 426.3729464
• 单一同位素质量: 426.11396145
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H16F2N4O4/c1-27(11-19-24-20(26-31-19)13-5-3-2-4-6-13)21(28)17-10-15(30-25-17)12-29-18-8-7-14(22)9-16(18)23/h2-10H,11-12H2,1H3
• InChIKey: ACFXJDXUHHKESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8396952
• LogD (pH = 7.4): 3.8396952
• Log P: 3.8396952
• 摩尔折射率: 117.3527 cm^3
• 极化性: 39.435143 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.72
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7