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

• ChemBase编号: 374087
• 分子式: C20H20ClFN4O2S
• 平均质量: 434.9148032
• 单一同位素质量: 434.0979528
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H20ClFN4O2S/c1-13-5-4-6-15-19(13)24-18(25-20(15)26-9-2-3-10-26)12-23-29(27,28)14-7-8-17(22)16(21)11-14/h4-8,11,23H,2-3,9-10,12H2,1H3
• InChIKey: SDLVLGYQPOUEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• 别名: 3-chloro-4-fluoro-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.065828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9386926
• LogD (pH = 7.4): 4.9391313
• Log P: 4.947713
• 摩尔折射率: 112.3239 cm^3
• 极化性: 43.876022 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.22
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4