5-(2,6-difluorophenoxymethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 575373
• 分子式: C21H20F2N2O3
• 平均质量: 386.3919064
• 单一同位素质量: 386.14419895
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C21H20F2N2O3/c1-3-14-7-9-15(10-8-14)12-25(2)21(26)19-11-16(28-24-19)13-27-20-17(22)5-4-6-18(20)23/h4-11H,3,12-13H2,1-2H3
• InChIKey: DOQOLOVLDQOJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(4-ethylbenzyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.476304
• LogD (pH = 7.4): 4.476304
• Log P: 4.476304
• 摩尔折射率: 101.6407 cm^3
• 极化性: 37.54947 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: 4.08
• LOG S: -5.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6