2-(3-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 562973
• 分子式: C14H13F3N2O4
• 平均质量: 330.2592296
• 单一同位素质量: 330.08274157
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O4/c1-21-9-3-2-4-10(5-9)22-7-12-19-11(6-23-12)13(20)18-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,20)
• InChIKey: HWTKOTHYGZFKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.104835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.812697
• LogD (pH = 7.4): 1.8126895
• Log P: 1.8126972
• 摩尔折射率: 72.6866 cm^3
• 极化性: 27.041454 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.96
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5