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

• ChemBase编号: 664934
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C18H22N2O3/c1-10-5-6-14-13(7-10)17(11(2)12(3)19-14)18(22)20(4)15-8-23-9-16(15)21/h5-7,15-16,21H,8-9H2,1-4H3/t15-,16-/m0/s1
• InChIKey: ZEIXLWYZSAABBT-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7862049
• LogD (pH = 7.4): 1.7978863
• Log P: 1.7980375
• 摩尔折射率: 88.2322 cm^3
• 极化性: 34.8568 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: 1.01
• LOG S: -2.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2