5-(2,6-difluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 393436
• 分子式: C16H13F2N3O3S
• 平均质量: 365.3545264
• 单一同位素质量: 365.06456873
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCc1cscn1
• InChI: InChI=1S/C16H13F2N3O3S/c17-12-2-1-3-13(18)15(12)23-7-11-6-14(21-24-11)16(22)19-5-4-10-8-25-9-20-10/h1-3,6,8-9H,4-5,7H2,(H,19,22)
• InChIKey: PGQXKSVMTLVBBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2716262
• LogD (pH = 7.4): 2.2719052
• Log P: 2.2719152
• 摩尔折射率: 86.4874 cm^3
• 极化性: 31.945463 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.85
• LOG S: -5.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7