2-(morpholin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 776021
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(c1cc(CCNC(=O)CC2OCCNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CNCCO1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)12-3-1-2-11(8-12)4-5-20-14(21)9-13-10-19-6-7-22-13/h1-3,8,13,19H,4-7,9-10H2,(H,20,21)
• InChIKey: KLYLLQGPYQWLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(morpholin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-morpholin-2-yl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.083998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0956001
• LogD (pH = 7.4): 0.5932279
• Log P: 1.6711005
• 摩尔折射率: 76.2823 cm^3
• 极化性: 28.872301 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 0.59
• LOG S: -2.01
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6