6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 522532
• 分子式: C16H14FN3O3S
• 平均质量: 347.3640632
• 单一同位素质量: 347.07399054
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1O)cc(cc2)F)Cc1nccs1
• InChI: InChI=1S/C16H14FN3O3S/c17-10-1-2-13-11(7-10)15(22)12(8-19-13)16(23)20(4-5-21)9-14-18-3-6-24-14/h1-3,6-8,21H,4-5,9H2,(H,19,22)
• InChIKey: DYZPYRIHAQVALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: 6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide
• 别名: 6-fluoro-4-hydroxy-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.852036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6839616
• LogD (pH = 7.4): 1.6696051
• Log P: 1.6843599
• 摩尔折射率: 86.4887 cm^3
• 极化性: 33.63104 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5