N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 856400
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc3c(c1)nc(c(n3)C)C)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-11-12(2)22-17-9-14(7-8-16(17)21-11)20(25)23-19-15-6-4-3-5-13(15)10-18(19)24/h3-9,18-19,24H,10H2,1-2H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: RNSDFADEHWTKQE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.256244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8298522
• LogD (pH = 7.4): 1.8299278
• Log P: 1.8299289
• 摩尔折射率: 94.1634 cm^3
• 极化性: 37.423588 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 2