3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(propan-2-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 219896
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c2c(c(nc1OCC(=C)C)C(C)C)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(OCC(=C)C)nc(c2c1CC(C)(C)OC2)C(C)C
• InChI: InChI=1S/C18H24N2O2/c1-11(2)9-21-17-14(8-19)13-7-18(5,6)22-10-15(13)16(20-17)12(3)4/h12H,1,7,9-10H2,2-6H3
• InChIKey: XSJMMIKYJUNYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(propan-2-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 8-isopropyl-3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164275806
• PubChem CID: 17571768

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0107746
• LogD (pH = 7.4): 4.010776
• Log P: 4.010776
• 摩尔折射率: 87.5707 cm^3
• 极化性: 33.600727 Å^3
• 极化表面积: 55.14 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