N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 733011
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H16N2O3/c22-16-9-11-5-1-2-6-12(11)18(16)21-19(24)14-10-17(23)20-15-8-4-3-7-13(14)15/h1-8,10,16,18,22H,9H2,(H,20,23)(H,21,24)/t16-,18+/m0/s1
• InChIKey: BDFCVOFVQBJTCG-FUHWJXTLSA-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-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.969217
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6987565
• LogD (pH = 7.4): 1.6987556
• Log P: 1.6987567
• 摩尔折射率: 91.5522 cm^3
• 极化性: 34.197987 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.5
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2