2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 848182
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1Cc2ccccc2CC1C(=O)N)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H20N4O3/c22-20(27)18-11-13-5-1-2-6-14(13)12-25(18)19(26)10-9-17-21(28)24-16-8-4-3-7-15(16)23-17/h1-8,18H,9-12H2,(H2,22,27)(H,24,28)
• InChIKey: ALLWFEQBTVNNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.03926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.833957
• LogD (pH = 7.4): 1.8338732
• Log P: 1.8339716
• 摩尔折射率: 102.4195 cm^3
• 极化性: 40.82711 Å^3
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4