N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 731003
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H22N2O3/c1-14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)23-19)22(26)24(2)20-12-27-13-21(20)25/h3-11,20-21,25H,12-13H2,1-2H3/t20-,21-/m0/s1
• InChIKey: BCJITVHJNUMLNG-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N-methyl-2-(4-methylphenyl)-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): 3.186103
• LogD (pH = 7.4): 3.1863186
• Log P: 3.1863217
• 摩尔折射率: 103.3637 cm^3
• 极化性: 42.319206 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: 1.9
• LOG S: -3.46
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3