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

• ChemBase编号: 633734
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(c1c(F)cccc1)(CC(=O)NCC(N1CCOCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-23(2,26-12-14-28-15-13-26)17-25-22(27)16-20(18-8-4-3-5-9-18)19-10-6-7-11-21(19)24/h3-11,20H,12-17H2,1-2H3,(H,25,27)
• InChIKey: IXZAFPMQUZOPLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.266575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.222901
• LogD (pH = 7.4): 3.4375756
• Log P: 3.533117
• 摩尔折射率: 109.6961 cm^3
• 极化性: 42.523033 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: 3.91
• LOG S: -3.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7