2-({[(4-ethylphenyl)methyl](2-methoxyethyl)amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 826244
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: c12c(nc(cc1O)CN(Cc1ccc(cc1)CC)CCOC)ccc(c2)F
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)ccc(c2)F)Cc1ccc(cc1)CC
• InChI: InChI=1S/C22H25FN2O2/c1-3-16-4-6-17(7-5-16)14-25(10-11-27-2)15-19-13-22(26)20-12-18(23)8-9-21(20)24-19/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,24,26)
• InChIKey: BYAQBXZMSPIBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-ethylphenyl)methyl](2-methoxyethyl)amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[(4-ethylphenyl)methyl](2-methoxyethyl)amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-{[(4-ethylbenzyl)(2-methoxyethyl)amino]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.950294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.206461
• LogD (pH = 7.4): 4.4993925
• Log P: 4.628393
• 摩尔折射率: 105.4954 cm^3
• 极化性: 41.823006 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.59
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8