N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 785207
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C21H21N3O3/c1-2-24(19-12-27-13-20(19)25)21(26)16-11-18(14-7-9-22-10-8-14)23-17-6-4-3-5-15(16)17/h3-11,19-20,25H,2,12-13H2,1H3/t19-,20-/m0/s1
• InChIKey: JTHUVKOJELWIMJ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.725839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7935023
• LogD (pH = 7.4): 1.8117961
• Log P: 1.8120358
• 摩尔折射率: 100.9142 cm^3
• 极化性: 41.479546 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.59
• LOG S: -2.35
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4