2-(2-methoxyphenoxy)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide

• ChemBase编号: 667239
• 分子式: C26H23F3N4O3
• 平均质量: 496.4810296
• 单一同位素质量: 496.17222528
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)COc1c(OC)cccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C26H23F3N4O3/c1-35-21-11-4-5-12-22(21)36-16-24(34)30-15-23-32-20-10-3-2-9-19(20)25(33-23)31-14-17-7-6-8-18(13-17)26(27,28)29/h2-13H,14-16H2,1H3,(H,30,34)(H,31,32,33)
• InChIKey: SUQFPQQZSDDNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.387605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.97934
• LogD (pH = 7.4): 4.98963
• Log P: 4.989767
• 摩尔折射率: 129.7473 cm^3
• 极化性: 49.106003 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.83
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8