N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 655111
• 分子式: C20H18ClF3N4O2S
• 平均质量: 470.8957296
• 单一同位素质量: 470.07910918
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C20H18ClF3N4O2S/c21-13-7-8-16-14(11-13)19(28-9-3-4-10-28)27-18(26-16)12-25-31(29,30)17-6-2-1-5-15(17)20(22,23)24/h1-2,5-8,11,25H,3-4,9-10,12H2
• InChIKey: DKVPHGZYMKCRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.8651905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1780972
• LogD (pH = 7.4): 5.165896
• Log P: 5.1792593
• 摩尔折射率: 113.04 cm^3
• 极化性: 43.497597 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.77
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4