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

• ChemBase编号: 568362
• 分子式: C21H20F2N2O5
• 平均质量: 418.3907064
• 单一同位素质量: 418.13402819
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C21H20F2N2O5/c1-27-14-7-6-13(19(11-14)28-2)8-9-24-21(26)18-10-15(30-25-18)12-29-20-16(22)4-3-5-17(20)23/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,26)
• InChIKey: NVEGCQQMARGDQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2679565
• LogD (pH = 7.4): 3.26795
• Log P: 3.2679565
• 摩尔折射率: 104.7832 cm^3
• 极化性: 39.082222 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.73
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7