8-fluoro-2-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 723464
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12nc(cc(c1cccc2F)O)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Fc1cccc2c1nc(CN(Cc1ccncc1)CC1CCCO1)cc2O
• InChI: InChI=1S/C21H22FN3O2/c22-19-5-1-4-18-20(26)11-16(24-21(18)19)13-25(14-17-3-2-10-27-17)12-15-6-8-23-9-7-15/h1,4-9,11,17H,2-3,10,12-14H2,(H,24,26)
• InChIKey: BALWGRBOSAIESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amino]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.9688635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.932665
• LogD (pH = 7.4): 2.869665
• Log P: 2.9182954
• 摩尔折射率: 100.9075 cm^3
• 极化性: 40.26876 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -1.96
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6