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

• ChemBase编号: 574926
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(c1c(F)cccc1)(CC(=O)NCCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C21H25FN2O2/c22-20-9-5-4-8-18(20)19(17-6-2-1-3-7-17)16-21(25)23-10-11-24-12-14-26-15-13-24/h1-9,19H,10-16H2,(H,23,25)
• InChIKey: HOLNUEFRVFDMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.193157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0408764
• LogD (pH = 7.4): 2.8081844
• Log P: 2.8359654
• 摩尔折射率: 100.6391 cm^3
• 极化性: 38.84082 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.2
• LOG S: -3.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7