1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 594691
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H19N3O3/c24-18-12-23(11-13-5-1-2-6-14(13)18)19(25)10-9-17-20(26)22-16-8-4-3-7-15(16)21-17/h1-8,18,24H,9-12H2,(H,22,26)
• InChIKey: QHGKVRUCMMSSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-[3-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.038836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0319638
• LogD (pH = 7.4): 2.03188
• Log P: 2.0319786
• 摩尔折射率: 95.9749 cm^3
• 极化性: 38.39265 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.21
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3