N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase编号: 766176
• 分子式: C25H23FN4O4S
• 平均质量: 494.5379232
• 单一同位素质量: 494.14240446
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)nc2c1cccc2C
• InChI: InChI=1S/C25H23FN4O4S/c1-16-5-4-7-19-24(16)29-23(30-25(19)27-14-17-6-2-3-8-20(17)26)15-28-35(31,32)18-9-10-21-22(13-18)34-12-11-33-21/h2-10,13,28H,11-12,14-15H2,1H3,(H,27,29,30)
• InChIKey: PHTXEQFSHGNRKP-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]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.23497
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.5120893
• LogD (pH = 7.4): 4.5220904
• Log P: 4.5228066
• 摩尔折射率: 131.3133 cm^3
• 极化性: 51.06589 Å^3
• 极化表面积: 102.44 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: 4.77
• LOG S: -6.63
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 6