5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 596495
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: n1c(c2sc3c(c2)CCCCC3)onc1C1COCC1
• Canonical SMILES: C1CCc2c(CC1)cc(s2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18N2O2S/c1-2-4-10-8-13(20-12(10)5-3-1)15-16-14(17-19-15)11-6-7-18-9-11/h8,11H,1-7,9H2
• InChIKey: AYFKYQRXHUIHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9900563
• LogD (pH = 7.4): 3.9900563
• Log P: 3.9900563
• 摩尔折射率: 89.307 cm^3
• 极化性: 29.982363 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.38
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2