N-{4-[({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)sulfamoyl]phenyl}acetamide

• ChemBase编号: 589519
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H27N5O3S/c1-19(32)29-21-13-15-22(16-14-21)35(33,34)28-18-25-30-24-12-6-5-11-23(24)26(31-25)27-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,28H,7,10,17-18H2,1H3,(H,29,32)(H,27,30,31)
• InChIKey: GBRAFDHNTFRTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)sulfamoyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)sulfamoyl]phenyl}acetamide
• 别名: N-(4-{[({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)amino]sulfonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.19887
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.4556246
• LogD (pH = 7.4): 4.465607
• Log P: 4.4663744
• 摩尔折射率: 139.3173 cm^3
• 极化性: 53.810665 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.25
• LOG S: -6.98
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 9