8-butyl-6-[(furan-2-ylmethyl)amino]-3,3-dimethyl-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 192555
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2c(c(nc1NCc1occc1)CCCC)COC(C2)(C)C)C#N
• Canonical SMILES: CCCCc1nc(NCc2ccco2)c(c2c1COC(C2)(C)C)C#N
• InChI: InChI=1S/C20H25N3O2/c1-4-5-8-18-17-13-25-20(2,3)10-15(17)16(11-21)19(23-18)22-12-14-7-6-9-24-14/h6-7,9H,4-5,8,10,12-13H2,1-3H3,(H,22,23)
• InChIKey: WCNBGTOIVPBMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-butyl-6-[(furan-2-ylmethyl)amino]-3,3-dimethyl-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 8-butyl-6-[(furan-2-ylmethyl)amino]-3,3-dimethyl-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164248465
• PubChem CID: 1598696

理论计算性质

• Acid pKa: 15.955422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7904553
• LogD (pH = 7.4): 3.797396
• Log P: 3.7974854
• 摩尔折射率: 99.4876 cm^3
• 极化性: 37.075504 Å^3
• 极化表面积: 71.08 Å^2
• 可自由旋转的化学键: 6
• 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