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

• ChemBase编号: 732761
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1c(onc1C1COCC1)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C14H17N3O3S/c1-14(2,16-12(18)10-4-3-7-21-10)13-15-11(17-20-13)9-5-6-19-8-9/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)
• InChIKey: XOXBNVHXSVNGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1-methyl-1-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.944949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9456104
• LogD (pH = 7.4): 1.9456103
• Log P: 1.9456104
• 摩尔折射率: 79.306 cm^3
• 极化性: 29.430378 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.18
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4