2-(2,3-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 771406
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H18F2N2O3/c1-24(11-10-14-6-3-2-4-7-14)20(25)16-12-27-18(23-16)13-26-17-9-5-8-15(21)19(17)22/h2-9,12H,10-11,13H2,1H3
• InChIKey: YXOZBSGDRKAJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-(2-phenylethyl)-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): 3.5374866
• LogD (pH = 7.4): 3.5374866
• Log P: 3.5374866
• 摩尔折射率: 95.4704 cm^3
• 极化性: 35.792038 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: 2.67
• LOG S: -3.61
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7