N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)thiophene-3-sulfonamide

• ChemBase编号: 702931
• 分子式: C22H22N4O2S2
• 平均质量: 438.56568
• 单一同位素质量: 438.11841796
• SMILES: S(=O)(=O)(c1ccsc1)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=S(=O)(c1cscc1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C22H22N4O2S2/c27-30(28,18-12-14-29-16-18)24-15-21-25-20-11-5-4-10-19(20)22(26-21)23-13-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-12,14,16,24H,6,9,13,15H2,(H,23,25,26)
• InChIKey: UTGFLIVJEKQNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.53285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8629966
• LogD (pH = 7.4): 4.8707147
• Log P: 4.8737626
• 摩尔折射率: 121.5601 cm^3
• 极化性: 47.603436 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.46
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8