5-chloro-2-methoxy-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 506375
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)Cl
• InChI: InChI=1S/C21H23ClN4O3S/c1-14-6-5-7-16-20(14)24-19(25-21(16)26-10-3-4-11-26)13-23-30(27,28)18-12-15(22)8-9-17(18)29-2/h5-9,12,23H,3-4,10-11,13H2,1-2H3
• InChIKey: FHAPJGIRXRSRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 5-chloro-2-methoxy-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• 别名: 5-chloro-2-methoxy-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.907167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5955944
• LogD (pH = 7.4): 4.5924034
• Log P: 4.604658
• 摩尔折射率: 118.5707 cm^3
• 极化性: 46.684673 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.45
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4