2-(2,3-difluorophenoxymethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 362575
• 分子式: C21H20F2N2O3
• 平均质量: 386.3919064
• 单一同位素质量: 386.14419895
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C21H20F2N2O3/c1-3-14-7-9-15(10-8-14)11-25(2)21(26)17-12-28-19(24-17)13-27-18-6-4-5-16(22)20(18)23/h4-10,12H,3,11,13H2,1-2H3
• InChIKey: LWIHMXWQRPMYBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2068152
• LogD (pH = 7.4): 4.2068152
• Log P: 4.2068152
• 摩尔折射率: 100.3576 cm^3
• 极化性: 37.542873 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: 3.79
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6