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

• ChemBase编号: 827351
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: CN(C(=O)c1cc(C)nc2c1cccc2C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H20N2O3/c1-10-5-4-6-12-13(7-11(2)18-16(10)12)17(21)19(3)14-8-22-9-15(14)20/h4-7,14-15,20H,8-9H2,1-3H3/t14-,15-/m0/s1
• InChIKey: GFKHTCGGDVIASO-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N,2,8-trimethyl-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): 1.2808172
• LogD (pH = 7.4): 1.2845678
• Log P: 1.2846161
• 摩尔折射率: 83.191 cm^3
• 极化性: 33.094353 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.86
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2