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

• ChemBase编号: 423807
• 分子式: C23H19F3N4OS
• 平均质量: 456.4833696
• 单一同位素质量: 456.12316691
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)Cc1sccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H19F3N4OS/c24-23(25,26)16-6-3-5-15(11-16)13-28-22-18-8-1-2-9-19(18)29-20(30-22)14-27-21(31)12-17-7-4-10-32-17/h1-11H,12-14H2,(H,27,31)(H,28,29,30)
• InChIKey: RSAZYYIXZZUFMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.404495
• LogD (pH = 7.4): 5.4147925
• Log P: 5.4149265
• 摩尔折射率: 118.9338 cm^3
• 极化性: 44.56667 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.44
• LOG S: -7.56
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7