N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 635292
• 分子式: C18H15F2N3O3S
• 平均质量: 391.3918064
• 单一同位素质量: 391.0802188
• SMILES: c1(nc(no1)CNC(=O)c1sc(cc1)C1OCCC1)c1c(F)cccc1F
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C18H15F2N3O3S/c19-10-3-1-4-11(20)16(10)18-22-15(23-26-18)9-21-17(24)14-7-6-13(27-14)12-5-2-8-25-12/h1,3-4,6-7,12H,2,5,8-9H2,(H,21,24)
• InChIKey: FDQPRMGOSVPLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.488274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6809292
• LogD (pH = 7.4): 3.680929
• Log P: 3.6809292
• 摩尔折射率: 105.7592 cm^3
• 极化性: 35.540085 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.62
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5