3-{5-[1-(naphthalen-2-yloxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 485675
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: n1c(noc1C(Oc1cc2c(cc1)cccc2)C)c1nnccc1
• Canonical SMILES: CC(c1onc(n1)c1cccnn1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H14N4O2/c1-12(18-20-17(22-24-18)16-7-4-10-19-21-16)23-15-9-8-13-5-2-3-6-14(13)11-15/h2-12H,1H3
• InChIKey: OVHIRRWQNCEDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(naphthalen-2-yloxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(naphthalen-2-yloxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2-naphthyloxy)ethyl]-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): 3.388209
• LogD (pH = 7.4): 3.3882108
• Log P: 3.3882108
• 摩尔折射率: 100.7665 cm^3
• 极化性: 35.40784 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.45
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4