2-amino-8-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase编号: 824980
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1oc(cc1)CO)C#N)N
• Canonical SMILES: OCc1ccc(o1)c1c(C#N)c(N)nc2c1CCc1c2ccc(c1)O
• InChI: InChI=1S/C19H15N3O3/c20-8-15-17(16-6-3-12(9-23)25-16)14-4-1-10-7-11(24)2-5-13(10)18(14)22-19(15)21/h2-3,5-7,23-24H,1,4,9H2,(H2,21,22)
• InChIKey: UWCWHEFGRKGIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-8-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-5H,6H-benzo[h]quinoline-3-carbonitrile
• 别名: 2-amino-8-hydroxy-4-[5-(hydroxymethyl)-2-furyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.090086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5297284
• LogD (pH = 7.4): 2.5212286
• Log P: 2.5299518
• 摩尔折射率: 93.8824 cm^3
• 极化性: 37.035515 Å^3
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.04
• LOG S: -5.02
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 2