4-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 470639
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: n1c(C2C3(OC(=O)C2)CCCC3)onc1c1cscc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)c1onc(n1)c1cscc1
• InChI: InChI=1S/C14H14N2O3S/c17-11-7-10(14(18-11)4-1-2-5-14)13-15-12(16-19-13)9-3-6-20-8-9/h3,6,8,10H,1-2,4-5,7H2
• InChIKey: BAEWFCBIDBBMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8514614
• LogD (pH = 7.4): 2.8514614
• Log P: 2.8514614
• 摩尔折射率: 83.6848 cm^3
• 极化性: 28.492203 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.45
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2