6-fluoro-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 826742
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(onc(c1)C)C1N(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C18H18FN3O2/c1-11-7-18(24-21-11)16-3-2-6-22(16)10-13-9-17(23)14-8-12(19)4-5-15(14)20-13/h4-5,7-9,16H,2-3,6,10H2,1H3,(H,20,23)
• InChIKey: JEHAVMBJGKMLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.945275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4591608
• LogD (pH = 7.4): 2.5288947
• Log P: 2.59886
• 摩尔折射率: 87.9319 cm^3
• 极化性: 34.536716 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.5
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3