2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

• ChemBase编号: 644281
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1c(C)ccc2c1cccn2)N(C)C
• InChI: InChI=1S/C21H22FN3O/c1-14-9-10-19-17(8-5-11-23-19)18(14)13-24-21(26)20(25(2)3)15-6-4-7-16(22)12-15/h4-12,20H,13H2,1-3H3,(H,24,26)
• InChIKey: RPLSCZMIEXJAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methyl-5-quinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.643716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1136816
• LogD (pH = 7.4): 3.438733
• Log P: 3.5595667
• 摩尔折射率: 100.941 cm^3
• 极化性: 39.894142 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5