1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 376806
• 分子式: C22H21F3N4O2
• 平均质量: 430.4229496
• 单一同位素质量: 430.16166059
• SMILES: c1(N2C(C(=O)NCc3c(OC(F)(F)F)cccc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2/c1-14-16-8-3-4-9-17(16)28-21(27-14)29-12-6-10-18(29)20(30)26-13-15-7-2-5-11-19(15)31-22(23,24)25/h2-5,7-9,11,18H,6,10,12-13H2,1H3,(H,26,30)
• InChIKey: DXYALUCKKOTSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-[2-(trifluoromethoxy)benzyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.57792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.979765
• LogD (pH = 7.4): 5.0109053
• Log P: 5.0113177
• 摩尔折射率: 105.5393 cm^3
• 极化性: 41.7605 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5