N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 510956
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1ccc(c2C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H24N2O3/c1-5-21(16-9-24-10-17(16)22)19(23)15-8-12(3)20-18-13(4)11(2)6-7-14(15)18/h6-8,16-17,22H,5,9-10H2,1-4H3/t16-,17-/m0/s1
• InChIKey: XBNUFFNPILVWKI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-2,7,8-trimethyl-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): 2.1458988
• LogD (pH = 7.4): 2.1547315
• Log P: 2.1548455
• 摩尔折射率: 92.9808 cm^3
• 极化性: 36.699596 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: 1.54
• LOG S: -2.91
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3