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

• ChemBase编号: 433239
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H22N2O3/c1-4-23-17-10-22-9-16(17)20-18(21)14-8-13-7-11(2)5-6-15(13)19-12(14)3/h5-8,16-17H,4,9-10H2,1-3H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: GUVIMWHYDWXTDN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.707726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0452325
• LogD (pH = 7.4): 2.060674
• Log P: 2.0608745
• 摩尔折射率: 87.7941 cm^3
• 极化性: 35.006382 Å^3
• 极化表面积: 60.45 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: 2.96
• LOG S: -4.02
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4