4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonitrile

• ChemBase编号: 220796
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: c12c(c3c(cc1CCN(C2C#N)C)OCO3)OC
• Canonical SMILES: N#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C13H14N2O3/c1-15-4-3-8-5-10-12(18-7-17-10)13(16-2)11(8)9(15)6-14/h5,9H,3-4,7H2,1-2H3
• InChIKey: PVEZNNIDZPMXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonitrile
• IUPAC传统名: 4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonitrile

登记号

• PubChem SID: 164276706
• PubChem CID: 42648669

理论计算性质

• Acid pKa: 13.898924
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1633797
• LogD (pH = 7.4): 1.1679233
• Log P: 1.1679817
• 摩尔折射率: 64.9496 cm^3
• 极化性: 25.101662 Å^3
• 极化表面积: 54.72 Å^2
• 可自由旋转的化学键: 1
• 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