N-(2-{4-[(2-fluorophenyl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide

• ChemBase编号: 709001
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(Cc2c(F)cccc2)CC(OCC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H27FN2O2/c1-18(2,3)17(22)20-9-8-15-13-21(10-11-23-15)12-14-6-4-5-7-16(14)19/h4-7,15H,8-13H2,1-3H3,(H,20,22)
• InChIKey: JKNWNZGWPBYXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2-fluorophenyl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{4-[(2-fluorophenyl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide
• 别名: N-{2-[4-(2-fluorobenzyl)morpholin-2-yl]ethyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.160482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.949862
• LogD (pH = 7.4): 2.7495015
• Log P: 2.7799702
• 摩尔折射率: 89.5232 cm^3
• 极化性: 34.779984 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.61
• LOG S: -2.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6