N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 688016
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1cc(C)cc2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H22N2O3/c1-4-20(16-9-23-10-17(16)21)18(22)14-8-12(3)19-15-6-5-11(2)7-13(14)15/h5-8,16-17,21H,4,9-10H2,1-3H3/t16-,17-/m0/s1
• InChIKey: SPABGANJZPNCRA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-2,6-dimethyl-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): 1.6364572
• LogD (pH = 7.4): 1.641361
• Log P: 1.6414241
• 摩尔折射率: 87.9396 cm^3
• 极化性: 34.934887 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3