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

• ChemBase编号: 501711
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: n1c(oc(n1)C)c1cc(/C=C/CCC)ccc1
• Canonical SMILES: CCC/C=C/c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C14H16N2O/c1-3-4-5-7-12-8-6-9-13(10-12)14-16-15-11(2)17-14/h5-10H,3-4H2,1-2H3/b7-5+
• InChIKey: YTZNNAYZYJBGGM-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[(1E)-pent-1-en-1-yl]phenyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{3-[(1E)-pent-1-en-1-yl]phenyl}-1,3,4-oxadiazole
• 别名: 2-methyl-5-{3-[(1E)-pent-1-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): 3.1149948
• LogD (pH = 7.4): 3.114995
• Log P: 3.114995
• 摩尔折射率: 81.0877 cm^3
• 极化性: 26.530811 Å^3
• 极化表面积: 38.92 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.11
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 4