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

• ChemBase编号: 625119
• 分子式: C25H25FN4O4S
• 平均质量: 496.5538032
• 单一同位素质量: 496.15805452
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)S(=O)(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H25FN4O4S/c1-16-7-6-9-19-24(16)29-23(30-25(19)27-14-17-8-4-5-10-20(17)26)15-28-35(31,32)22-12-11-18(33-2)13-21(22)34-3/h4-13,28H,14-15H2,1-3H3,(H,27,29,30)
• InChIKey: KAMMCNUAZAPSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887299
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.685606
• LogD (pH = 7.4): 4.6949058
• Log P: 4.6963325
• 摩尔折射率: 133.2823 cm^3
• 极化性: 51.78981 Å^3
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.37
• LOG S: -5.96
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 6