2-methyl-5-{2-[(3E)-4-methylhex-3-en-1-yl]phenyl}-1,3,4-oxadiazole

• ChemBase编号: 827536
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(nnc(o1)C)c1c(CC/C=C(/CC)\C)cccc1
• Canonical SMILES: CC/C(=C/CCc1ccccc1c1nnc(o1)C)/C
• InChI: InChI=1S/C16H20N2O/c1-4-12(2)8-7-10-14-9-5-6-11-15(14)16-18-17-13(3)19-16/h5-6,8-9,11H,4,7,10H2,1-3H3/b12-8+
• InChIKey: UMKZAJLPSSBSKL-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[(3E)-4-methylhex-3-en-1-yl]phenyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{2-[(3E)-4-methylhex-3-en-1-yl]phenyl}-1,3,4-oxadiazole
• 别名: 2-methyl-5-{2-[(3E)-4-methylhex-3-en-1-yl]phenyl}-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7202246
• LogD (pH = 7.4): 3.7202249
• Log P: 3.7202249
• 摩尔折射率: 89.9707 cm^3
• 极化性: 30.06773 Å^3
• 极化表面积: 38.92 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 5