{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}(methyl){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 656131
• 分子式: C22H22ClF3N4O
• 平均质量: 450.8844896
• 单一同位素质量: 450.14342368
• SMILES: c1(c2c(nc(n1)CN(Cc1c(C(F)(F)F)cccc1)C)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1nc2cc(Cl)ccc2c(n1)N1CCOCC1
• InChI: InChI=1S/C22H22ClF3N4O/c1-29(13-15-4-2-3-5-18(15)22(24,25)26)14-20-27-19-12-16(23)6-7-17(19)21(28-20)30-8-10-31-11-9-30/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: JVOPJUIEXSPMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}(methyl){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}(methyl){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[7-chloro-4-(4-morpholinyl)-2-quinazolinyl]-N-methyl-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.924501
• LogD (pH = 7.4): 5.520956
• Log P: 5.53761
• 摩尔折射率: 116.0616 cm^3
• 极化性: 44.00652 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 4.86
• LOG S: -4.69
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5