2-[4-(propan-2-yl)morpholin-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 542168
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(c1c(CNC(=O)CC2CN(C(C)C)CCO2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-12(2)22-7-8-24-14(11-22)9-16(23)21-10-13-5-3-4-6-15(13)17(18,19)20/h3-6,12,14H,7-11H2,1-2H3,(H,21,23)
• InChIKey: OUEKCHKKEBEQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yl)morpholin-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.064989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4656709
• LogD (pH = 7.4): 2.1351514
• Log P: 2.53887
• 摩尔折射率: 85.9894 cm^3
• 极化性: 32.505753 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: 1.84
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6