3-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 464942
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: n1c(noc1c1sc(cc1)C1OCCC1)c1nnccc1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H12N4O2S/c1-3-9(17-15-7-1)13-16-14(20-18-13)12-6-5-11(21-12)10-4-2-8-19-10/h1,3,5-7,10H,2,4,8H2
• InChIKey: AINDMWCQXRZEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[5-(tetrahydro-2-furanyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2791023
• LogD (pH = 7.4): 2.279104
• Log P: 2.279104
• 摩尔折射率: 99.9735 cm^3
• 极化性: 30.268663 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.81
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3