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

• ChemBase编号: 427259
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C(=O)(CC(c1c(F)cccc1)c1ccccc1)N(CCN1CCOCC1)C
• Canonical SMILES: O=C(N(CCN1CCOCC1)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c1-24(11-12-25-13-15-27-16-14-25)22(26)17-20(18-7-3-2-4-8-18)19-9-5-6-10-21(19)23/h2-10,20H,11-17H2,1H3
• InChIKey: ZCXSVQNJTSWPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1252294
• LogD (pH = 7.4): 3.019877
• Log P: 3.0596414
• 摩尔折射率: 105.5358 cm^3
• 极化性: 40.681686 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7