8-fluoro-2-({[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 365665
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: n1c([nH]c2c1cc(cc2)C)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H17FN4O/c1-11-5-6-15-16(7-11)24-18(23-15)10-21-9-12-8-17(25)13-3-2-4-14(20)19(13)22-12/h2-8,21H,9-10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HFNKZBVKJBBTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({[(5-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.961743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3494313
• LogD (pH = 7.4): 3.1708937
• Log P: 3.207177
• 摩尔折射率: 92.7937 cm^3
• 极化性: 38.09426 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 3.86
• LOG S: -5.05
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4