(E)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-phenylethene-1-sulfonamide

• ChemBase编号: 664296
• 分子式: C25H23FN4O2S
• 平均质量: 462.5391232
• 单一同位素质量: 462.15257522
• SMILES: S(=O)(=O)(/C=C/c1ccccc1)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)/C=C/c2ccccc2)nc2c1cccc2C
• InChI: InChI=1S/C25H23FN4O2S/c1-18-8-7-12-21-24(18)29-23(30-25(21)27-16-20-11-5-6-13-22(20)26)17-28-33(31,32)15-14-19-9-3-2-4-10-19/h2-15,28H,16-17H2,1H3,(H,27,29,30)/b15-14+
• InChIKey: MFPWCPYAUZZXDV-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-phenylethene-1-sulfonamide
• IUPAC传统名: (E)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2-phenylethenesulfonamide
• 别名: (E)-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2-phenylethylenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.89
• LOG S: -7.39

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 9.43497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.484679
• LogD (pH = 7.4): 5.4916763
• Log P: 5.4954915
• 摩尔折射率: 130.1324 cm^3
• 极化性: 50.285675 Å^3
• 极化表面积: 83.98 Å^2