N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 471611
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(C(=O)N[C@@H](CCSC)CO)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CSCC[C@H](NC(=O)c1cc2cc(C)ccc2nc1C)CO
• InChI: InChI=1S/C17H22N2O2S/c1-11-4-5-16-13(8-11)9-15(12(2)18-16)17(21)19-14(10-20)6-7-22-3/h4-5,8-9,14,20H,6-7,10H2,1-3H3,(H,19,21)/t14-/m0/s1
• InChIKey: BVYXNHMTMFPYOT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.586474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2122452
• LogD (pH = 7.4): 2.2277088
• Log P: 2.2279098
• 摩尔折射率: 91.3869 cm^3
• 极化性: 36.19609 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.71
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6