5-(2,6-difluorophenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 597016
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H18F2N2O3/c1-13(14-6-3-2-4-7-14)11-23-20(25)18-10-15(27-24-18)12-26-19-16(21)8-5-9-17(19)22/h2-10,13H,11-12H2,1H3,(H,23,25)
• InChIKey: OHYPJJKRSXNLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.173311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9482718
• LogD (pH = 7.4): 3.9482653
• Log P: 3.948272
• 摩尔折射率: 96.3284 cm^3
• 极化性: 35.798225 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.9
• LOG S: -6.06
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7