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

• ChemBase编号: 436583
• 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)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCCc1ccccc1
• InChI: InChI=1S/C20H18F2N2O3/c21-16-9-4-10-17(22)19(16)26-13-15-12-18(24-27-15)20(25)23-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12H,5,8,11,13H2,(H,23,25)
• InChIKey: KBEOFFXDMVTDPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.027868
• LogD (pH = 7.4): 4.027861
• Log P: 4.027868
• 摩尔折射率: 96.4578 cm^3
• 极化性: 35.798805 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.28
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8