2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 485734
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1F)N(C)C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H22FN3O/c1-24(2)20(17-9-5-6-10-18(17)22)21(26)25(3)14-15-12-16-8-4-7-11-19(16)23-13-15/h4-13,20H,14H2,1-3H3
• InChIKey: MRSAVQYVFORXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3781676
• LogD (pH = 7.4): 3.2355845
• Log P: 3.2698214
• 摩尔折射率: 100.7965 cm^3
• 极化性: 39.973446 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5