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

• ChemBase编号: 631008
• 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](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N2O3/c1-4-23-17-10-22-9-16(17)20-18(21)14-8-12(3)19-15-6-5-11(2)7-13(14)15/h5-8,16-17H,4,9-10H2,1-3H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: JGDPRUUNBKLZTD-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.241236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0554008
• LogD (pH = 7.4): 2.060805
• Log P: 2.0608745
• 摩尔折射率: 87.7941 cm^3
• 极化性: 35.008003 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: 1.84
• LOG S: -3.06
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4