N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 529501
• 分子式: C22H22FN5O3S
• 平均质量: 455.5051832
• 单一同位素质量: 455.14273881
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2c(C)noc2C)nc2c1cccc2C
• InChI: InChI=1S/C22H22FN5O3S/c1-13-7-6-9-17-20(13)26-19(12-25-32(29,30)21-14(2)28-31-15(21)3)27-22(17)24-11-16-8-4-5-10-18(16)23/h4-10,25H,11-12H2,1-3H3,(H,24,26,27)
• InChIKey: IXXFJEISKIFMHR-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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.3351555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8976505
• LogD (pH = 7.4): 3.865439
• Log P: 3.9089606
• 摩尔折射率: 121.5391 cm^3
• 极化性: 46.2982 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.09
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6