2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 429431
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N(Cc1ccc2c(c1)cccn2)C)N(C)C
• InChI: InChI=1S/C21H22FN3O/c1-24(2)20(17-6-4-8-18(22)13-17)21(26)25(3)14-15-9-10-19-16(12-15)7-5-11-23-19/h4-13,20H,14H2,1-3H3
• InChIKey: HQZOWGQJLBXDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7687262
• LogD (pH = 7.4): 3.1365612
• Log P: 3.2698214
• 摩尔折射率: 100.7965 cm^3
• 极化性: 39.973255 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