2-(morpholin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

• ChemBase编号: 635276
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: C(Oc1c(CCNC(=O)CC2OCCNC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CNCCO1)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c16-15(17,18)23-13-4-2-1-3-11(13)5-6-20-14(21)9-12-10-19-7-8-22-12/h1-4,12,19H,5-10H2,(H,20,21)
• InChIKey: UBZKQDAIMOFNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(morpholin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• 别名: 2-morpholin-2-yl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.952341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54233694
• LogD (pH = 7.4): 1.146491
• Log P: 2.2243636
• 摩尔折射率: 73.3789 cm^3
• 极化性: 29.63885 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.45
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7