2-fluoro-6-methoxy-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol

• ChemBase编号: 343276
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1(c(cc(cc1OC)CN(Cc1c2c(nccc2)ccc1)C)F)O
• Canonical SMILES: COc1cc(CN(Cc2cccc3c2cccn3)C)cc(c1O)F
• InChI: InChI=1S/C19H19FN2O2/c1-22(11-13-9-16(20)19(23)18(10-13)24-2)12-14-5-3-7-17-15(14)6-4-8-21-17/h3-10,23H,11-12H2,1-2H3
• InChIKey: ZXDDHGQOOSXHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-fluoro-6-methoxy-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol
• 别名: 2-fluoro-6-methoxy-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.2287655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6620509
• LogD (pH = 7.4): 2.4029849
• Log P: 3.0374029
• 摩尔折射率: 91.7951 cm^3
• 极化性: 36.354492 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.1
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5