2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 709374
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1cnc2c(n1)cccc2)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN4O/c1-24(2)19(14-8-10-15(21)11-9-14)20(26)25(3)13-16-12-22-17-6-4-5-7-18(17)23-16/h4-12,19H,13H2,1-3H3
• InChIKey: CELGSGYRRYQWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(2-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9522456
• LogD (pH = 7.4): 2.3559368
• Log P: 2.5194712
• 摩尔折射率: 97.7454 cm^3
• 极化性: 39.07607 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5