[1-(1H-1,3-benzodiazol-2-yl)ethyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine

• ChemBase编号: 450256
• 分子式: C26H23FN4O
• 平均质量: 426.4854232
• 单一同位素质量: 426.1855896
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(nc2c(c1)ccc(c2)F)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2cc(F)ccc2cc1CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H23FN4O/c1-16(26-30-22-8-3-4-9-23(22)31-26)28-15-19-12-17-10-11-20(27)14-24(17)29-25(19)18-6-5-7-21(13-18)32-2/h3-14,16,28H,15H2,1-2H3,(H,30,31)
• InChIKey: ZTZHHIHROBFSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[7-fluoro-2-(3-methoxyphenyl)quinolin-3-yl]methyl})amine
• 别名: 1-(1H-benzimidazol-2-yl)-N-{[7-fluoro-2-(3-methoxyphenyl)-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 11.412413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9949782
• LogD (pH = 7.4): 4.720779
• Log P: 5.360018
• 摩尔折射率: 122.0151 cm^3
• 极化性: 51.127655 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.22
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5