3-fluoro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 487928
• 分子式: C23H20F2N4O2S
• 平均质量: 454.4923064
• 单一同位素质量: 454.12750334
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H20F2N4O2S/c1-15-6-4-10-19-22(15)28-21(14-27-32(30,31)18-9-5-8-17(24)12-18)29-23(19)26-13-16-7-2-3-11-20(16)25/h2-12,27H,13-14H2,1H3,(H,26,28,29)
• InChIKey: GYUWEFGOFQRWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]benzenesulfonamide
• 别名: 3-fluoro-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.33128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2246943
• LogD (pH = 7.4): 5.230715
• Log P: 5.2354712
• 摩尔折射率: 120.5723 cm^3
• 极化性: 46.412605 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 4.97
• LOG S: -6.83
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6