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

• ChemBase编号: 446474
• 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)CC)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C18H22N2O3/c1-4-12-5-6-15-13(8-12)14(7-11(2)19-15)18(22)20(3)16-9-23-10-17(16)21/h5-8,16-17,21H,4,9-10H2,1-3H3/t16-,17-/m0/s1
• InChIKey: VLRKMFWQFMELJT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,2-dimethylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.726402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7242901
• LogD (pH = 7.4): 1.7291226
• Log P: 1.7291847
• 摩尔折射率: 87.792 cm^3
• 极化性: 34.934193 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