2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(1-hydroxyethyl)-5-methylfuran-3-carbonitrile

• ChemBase编号: 249886
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c(c(c(o1)C)C(O)C)C#N)n1c(ccc1C)C
• Canonical SMILES: N#Cc1c(C(O)C)c(oc1n1c(C)ccc1C)C
• InChI: InChI=1S/C14H16N2O2/c1-8-5-6-9(2)16(8)14-12(7-15)13(10(3)17)11(4)18-14/h5-6,10,17H,1-4H3
• InChIKey: HGCIDHMLGPVGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(1-hydroxyethyl)-5-methylfuran-3-carbonitrile
• IUPAC传统名: 2-(2,5-dimethylpyrrol-1-yl)-4-(1-hydroxyethyl)-5-methylfuran-3-carbonitrile
• 别名: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4-(1-hydroxyethyl)-5-methyl-3-furonitrile

登记号

• MDL号: MFCD07325338
• PubChem SID: 164305796
• PubChem CID: 4962773

理论计算性质

• Acid pKa: 14.149776
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.125
• LogD (pH = 7.4): 1.1249999
• Log P: 1.125
• 摩尔折射率: 79.9825 cm^3
• 极化性: 25.939941 Å^3
• 极化表面积: 62.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100 - 101°C
• 疏水性(logP): 2.693

产品相关信息

• 纯度: 95%