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

• ChemBase编号: 724126
• 分子式: C24H19N3O2
• 平均质量: 381.42656
• 单一同位素质量: 381.14772686
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cc(nc3c1cccc3)c1ccncc1)cccc2
• InChI: InChI=1S/C24H19N3O2/c28-22-13-16-5-1-2-6-17(16)23(22)27-24(29)19-14-21(15-9-11-25-12-10-15)26-20-8-4-3-7-18(19)20/h1-12,14,22-23,28H,13H2,(H,27,29)/t22-,23+/m0/s1
• InChIKey: LZUBFWDJKSGWQV-XZOQPEGZSA-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-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.318499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.195855
• LogD (pH = 7.4): 3.214174
• Log P: 3.214414
• 摩尔折射率: 110.1166 cm^3
• 极化性: 44.904808 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3