5-(2,6-difluorophenoxymethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 627100
• 分子式: C17H13F2N3O3
• 平均质量: 345.3002264
• 单一同位素质量: 345.09249773
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1ccncc1
• InChI: InChI=1S/C17H13F2N3O3/c18-13-2-1-3-14(19)16(13)24-10-12-8-15(22-25-12)17(23)21-9-11-4-6-20-7-5-11/h1-8H,9-10H2,(H,21,23)
• InChIKey: VEBFVYYLPADFQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.12248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9672815
• LogD (pH = 7.4): 2.0753372
• Log P: 2.0769653
• 摩尔折射率: 84.9449 cm^3
• 极化性: 31.312294 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6