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

• ChemBase编号: 422112
• 分子式: C25H21F3N4O2
• 平均质量: 466.4550496
• 单一同位素质量: 466.16166059
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)COc1ccccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C25H21F3N4O2/c26-25(27,28)18-8-6-7-17(13-18)14-30-24-20-11-4-5-12-21(20)31-22(32-24)15-29-23(33)16-34-19-9-2-1-3-10-19/h1-13H,14-16H2,(H,29,33)(H,30,31,32)
• InChIKey: SYTOUBAMCJZGMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.484319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.1754203
• LogD (pH = 7.4): 5.185715
• Log P: 5.1858516
• 摩尔折射率: 123.2841 cm^3
• 极化性: 46.561954 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.97
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8