2-({[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 641033
• 分子式: C17H18FN3OS
• 平均质量: 331.4077232
• 单一同位素质量: 331.11546143
• SMILES: n1c(scc1CCNCc1nc2c(c(c1)O)cc(cc2)F)CC
• Canonical SMILES: CCc1scc(n1)CCNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H18FN3OS/c1-2-17-21-12(10-23-17)5-6-19-9-13-8-16(22)14-7-11(18)3-4-15(14)20-13/h3-4,7-8,10,19H,2,5-6,9H2,1H3,(H,20,22)
• InChIKey: SFJMSVZOYBETDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-({[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]amino}methyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.051876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72223663
• LogD (pH = 7.4): 2.4353068
• Log P: 3.1352088
• 摩尔折射率: 87.9682 cm^3
• 极化性: 35.129677 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.43
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6