4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 691138
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: N1(C(c2nccs2)CCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCC1c1nccs1
• InChI: InChI=1S/C18H18N4O2S/c19-17(24)11-3-4-14-13(8-11)16(23)9-12(21-14)10-22-6-1-2-15(22)18-20-5-7-25-18/h3-5,7-9,15H,1-2,6,10H2,(H2,19,24)(H,21,23)
• InChIKey: KLEGERYQSRLNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.594245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2478497
• LogD (pH = 7.4): 1.757873
• Log P: 1.7750303
• 摩尔折射率: 95.4934 cm^3
• 极化性: 37.74912 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4