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

• ChemBase编号: 556411
• 分子式: C21H20F2N2O4
• 平均质量: 402.3913064
• 单一同位素质量: 402.13911357
• SMILES: c1(C(=O)N(C(c2cc(OC)ccc2)C)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1noc(c1)COc1c(F)cccc1F)C)C
• InChI: InChI=1S/C21H20F2N2O4/c1-13(14-6-4-7-15(10-14)27-3)25(2)21(26)19-11-16(29-24-19)12-28-20-17(22)8-5-9-18(20)23/h4-11,13H,12H2,1-3H3
• InChIKey: QZBPAKKXCURXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7772176
• LogD (pH = 7.4): 3.7772176
• Log P: 3.7772176
• 摩尔折射率: 102.8805 cm^3
• 极化性: 38.34784 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 3.28
• LOG S: -4.58
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6