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

• ChemBase编号: 509847
• 分子式: C13H15F3N2O2S
• 平均质量: 320.3306096
• 单一同位素质量: 320.08063339
• SMILES: C(Sc1cc(NC(=O)CC2NCCOC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)SC(F)(F)F)CC1COCCN1
• InChI: InChI=1S/C13H15F3N2O2S/c14-13(15,16)21-11-3-1-2-9(6-11)18-12(19)7-10-8-20-5-4-17-10/h1-3,6,10,17H,4-5,7-8H2,(H,18,19)
• InChIKey: FDUHNFODQQJVGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47794065
• LogD (pH = 7.4): 2.1944268
• Log P: 2.7664123
• 摩尔折射率: 75.4849 cm^3
• 极化性: 28.308292 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4