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

• ChemBase编号: 401220
• 分子式: C20H18ClF3N4O3S
• 平均质量: 486.8951296
• 单一同位素质量: 486.0740238
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1ccccc1OC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C20H18ClF3N4O3S/c21-13-7-8-15-14(11-13)19(28-9-3-4-10-28)27-18(26-15)12-25-32(29,30)17-6-2-1-5-16(17)31-20(22,23)24/h1-2,5-8,11,25H,3-4,9-10,12H2
• InChIKey: UAGUPEROCBCTRF-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-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2-(trifluoromethoxy)benzenesulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.419182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.8781066
• LogD (pH = 7.4): 5.875356
• Log P: 5.8791466
• 摩尔折射率: 110.1366 cm^3
• 极化性: 44.254547 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.01
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5