3-[(2-methylprop-2-en-1-yl)oxy]-1-(propan-2-yl)-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

• ChemBase编号: 222029
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c(nc(c2c1CCC2)C(C)C)OCC(=C)C)C#N
• Canonical SMILES: N#Cc1c(OCC(=C)C)nc(c2c1CCC2)C(C)C
• InChI: InChI=1S/C16H20N2O/c1-10(2)9-19-16-14(8-17)12-6-5-7-13(12)15(18-16)11(3)4/h11H,1,5-7,9H2,2-4H3
• InChIKey: AHBPDVIAARXHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-1-(propan-2-yl)-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
• IUPAC传统名: 1-isopropyl-3-[(2-methylprop-2-en-1-yl)oxy]-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

登记号

• PubChem SID: 164277939
• PubChem CID: 39377569

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4056325
• LogD (pH = 7.4): 4.4056444
• Log P: 4.405645
• 摩尔折射率: 76.5182 cm^3
• 极化性: 29.157137 Å^3
• 极化表面积: 45.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds