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

• ChemBase编号: 440881
• 分子式: C20H18F2N2O4
• 平均质量: 388.3647264
• 单一同位素质量: 388.12346351
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H18F2N2O4/c1-26-14-5-2-4-13(10-14)8-9-23-20(25)18-11-15(28-24-18)12-27-19-16(21)6-3-7-17(19)22/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
• InChIKey: NHIHUQOANCMACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4256277
• LogD (pH = 7.4): 3.4256213
• Log P: 3.4256277
• 摩尔折射率: 98.32 cm^3
• 极化性: 36.526695 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.73
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7