2,3-dimethoxy-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}benzamide

• ChemBase编号: 762540
• 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)c1c(c(OC)ccc1)OC)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C26H23F3N4O3/c1-35-21-12-6-10-19(23(21)36-2)25(34)31-15-22-32-20-11-4-3-9-18(20)24(33-22)30-14-16-7-5-8-17(13-16)26(27,28)29/h3-13H,14-15H2,1-2H3,(H,31,34)(H,30,32,33)
• InChIKey: FKQILDWQVWEZKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.549115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.0247693
• LogD (pH = 7.4): 5.0350404
• Log P: 5.035173
• 摩尔折射率: 130.9189 cm^3
• 极化性: 48.898045 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 4.71
• LOG S: -7.82
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6