N-ethyl-3-[2-(4-fluorophenyl)morpholin-4-yl]-N-phenylpropanamide

• ChemBase编号: 408796
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N(c1ccccc1)CC)CCN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-2-24(19-6-4-3-5-7-19)21(25)12-13-23-14-15-26-20(16-23)17-8-10-18(22)11-9-17/h3-11,20H,2,12-16H2,1H3
• InChIKey: QFNXKLFRIASSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[2-(4-fluorophenyl)morpholin-4-yl]-N-phenylpropanamide
• IUPAC传统名: N-ethyl-3-[2-(4-fluorophenyl)morpholin-4-yl]-N-phenylpropanamide
• 别名: N-ethyl-3-[2-(4-fluorophenyl)morpholin-4-yl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 19.849054
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8983685
• LogD (pH = 7.4): 3.1599457
• Log P: 3.268783
• 摩尔折射率: 100.4876 cm^3
• 极化性: 38.826973 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6