3-[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 430514
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: C1(=C(C1c1nc(no1)c1nnccc1)C)c1ccccc1
• Canonical SMILES: CC1=C(C1c1onc(n1)c1cccnn1)c1ccccc1
• InChI: InChI=1S/C16H12N4O/c1-10-13(11-6-3-2-4-7-11)14(10)16-18-15(20-21-16)12-8-5-9-17-19-12/h2-9,14H,1H3
• InChIKey: FMAZDEOPIYIJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2-methyl-3-phenyl-2-cyclopropen-1-yl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6954517
• LogD (pH = 7.4): 2.6954534
• Log P: 2.6954534
• 摩尔折射率: 91.0351 cm^3
• 极化性: 30.010132 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.45
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3