8-fluoro-2-{[(2-methoxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinolin-4-ol

• ChemBase编号: 787051
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c12nc(cc(c1cccc2F)O)CN(Cc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1C)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H23FN2O2/c1-15-6-3-4-7-16(15)13-24(10-11-26-2)14-17-12-20(25)18-8-5-9-19(22)21(18)23-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: KZHNPGODIYWECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(2-methoxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[(2-methoxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[(2-methoxyethyl)(2-methylbenzyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.975939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.726995
• LogD (pH = 7.4): 4.045667
• Log P: 4.1838245
• 摩尔折射率: 100.8944 cm^3
• 极化性: 39.98623 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.06
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7