N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 600281
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c12c(c(C(=O)N[C@@H](CCSC)CO)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CSCC[C@H](NC(=O)c1cc(C)nc2c1ccc(c2C)C)CO
• InChI: InChI=1S/C18H24N2O2S/c1-11-5-6-15-16(9-12(2)19-17(15)13(11)3)18(22)20-14(10-21)7-8-23-4/h5-6,9,14,21H,7-8,10H2,1-4H3,(H,20,22)/t14-/m0/s1
• InChIKey: RZXJCPJBBDBRMP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.917282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7313697
• LogD (pH = 7.4): 2.7412043
• Log P: 2.741331
• 摩尔折射率: 96.4281 cm^3
• 极化性: 37.96336 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: 3.05
• LOG S: -4.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6