7-fluoro-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 476411
• 分子式: C16H19FN2O2S
• 平均质量: 322.3976632
• 单一同位素质量: 322.11512708
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1cc(C)nc2c1ccc(c2)F)CO
• InChI: InChI=1S/C16H19FN2O2S/c1-10-7-14(13-4-3-11(17)8-15(13)18-10)16(21)19-12(9-20)5-6-22-2/h3-4,7-8,12,20H,5-6,9H2,1-2H3,(H,19,21)/t12-/m0/s1
• InChIKey: CKUPFTKTXCHCHG-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8559521
• LogD (pH = 7.4): 1.8571748
• Log P: 1.8571904
• 摩尔折射率: 86.5621 cm^3
• 极化性: 34.08412 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: 2.3
• LOG S: -3.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6