2,4-dimethoxy-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 434856
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H28N4O4S/c1-33-20-14-15-24(23(17-20)34-2)35(31,32)28-18-25-29-22-13-7-6-12-21(22)26(30-25)27-16-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-15,17,28H,8,11,16,18H2,1-2H3,(H,27,29,30)
• InChIKey: VTDARFPNAONQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 2,4-dimethoxy-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzenesulfonamide
• 别名: 2,4-dimethoxy-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzenesulfonamide

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): 4.7333517
• LogD (pH = 7.4): 4.7426667
• Log P: 4.7440934
• 摩尔折射率: 137.3807 cm^3
• 极化性: 53.968624 Å^3
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.76
• LOG S: -5.9
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 8