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

• ChemBase编号: 717787
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C23H24N2O3/c1-3-25(21-13-28-14-22(21)26)23(27)18-12-20(16-10-8-15(2)9-11-16)24-19-7-5-4-6-17(18)19/h4-12,21-22,26H,3,13-14H2,1-2H3/t21-,22-/m0/s1
• InChIKey: MLIHVEHYNYESPA-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5429144
• LogD (pH = 7.4): 3.5431266
• Log P: 3.5431297
• 摩尔折射率: 108.1123 cm^3
• 极化性: 44.165306 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4