N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 445183
• 分子式: C26H21F3N4O2
• 平均质量: 478.4657496
• 单一同位素质量: 478.16166059
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)C1Oc2c(C1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C26H21F3N4O2/c27-26(28,29)18-8-5-6-16(12-18)14-30-24-19-9-2-3-10-20(19)32-23(33-24)15-31-25(34)22-13-17-7-1-4-11-21(17)35-22/h1-12,22H,13-15H2,(H,31,34)(H,30,32,33)
• InChIKey: GNUFKHVSGOYFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.379515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.382024
• LogD (pH = 7.4): 5.3923135
• Log P: 5.3924503
• 摩尔折射率: 126.339 cm^3
• 极化性: 47.67483 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -7.51
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6