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

• ChemBase编号: 655427
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)C1COCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1COCC1)CCc1c2ccc(c1)O
• InChI: InChI=1S/C18H17N3O2/c19-8-15-16(11-5-6-23-9-11)14-3-1-10-7-12(22)2-4-13(10)17(14)21-18(15)20/h2,4,7,11,22H,1,3,5-6,9H2,(H2,20,21)
• InChIKey: LMLAUBBESCIVAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7232041
• LogD (pH = 7.4): 2.7171721
• Log P: 2.7257063
• 摩尔折射率: 88.724 cm^3
• 极化性: 33.999043 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.99
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 1