2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase编号: 507860
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: c12nc(cc(c1cccc2F)O)CN1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN2O/c1-2-12-5-4-8-19(12)10-11-9-15(20)13-6-3-7-14(17)16(13)18-11/h3-7,9,12H,2,8,10H2,1H3,(H,18,20)
• InChIKey: IUOAODXLLAAHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol
• 别名: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.972334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0058725
• LogD (pH = 7.4): 3.1921701
• Log P: 3.287694
• 摩尔折射率: 77.4895 cm^3
• 极化性: 30.6485 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.09
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3