2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide

• ChemBase编号: 516596
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(C(=O)NCCOc2c3ncccc3ccc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCOc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H22FN3O2/c1-25(2)20(16-7-3-9-17(22)14-16)21(26)24-12-13-27-18-10-4-6-15-8-5-11-23-19(15)18/h3-11,14,20H,12-13H2,1-2H3,(H,24,26)
• InChIKey: OMTGHKDWUDUUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(8-quinolinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.5857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5461394
• LogD (pH = 7.4): 2.8451326
• Log P: 2.9657218
• 摩尔折射率: 101.8394 cm^3
• 极化性: 40.645763 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7