3-{5-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 613388
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1c(noc1c1cc(c(cc1)OC)CC=C)c1nnccc1
• Canonical SMILES: C=CCc1cc(ccc1OC)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H14N4O2/c1-3-5-11-10-12(7-8-14(11)21-2)16-18-15(20-22-16)13-6-4-9-17-19-13/h3-4,6-10H,1,5H2,2H3
• InChIKey: ORRXNTSGAMAXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[4-methoxy-3-(prop-2-en-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(3-allyl-4-methoxyphenyl)-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): 3.1041596
• LogD (pH = 7.4): 3.1041613
• Log P: 3.1041613
• 摩尔折射率: 105.2717 cm^3
• 极化性: 32.02504 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.15
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5