N-[2-(thiophen-2-yl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 401672
• 分子式: C12H15F3N2O2S
• 平均质量: 308.3199096
• 单一同位素质量: 308.08063339
• SMILES: N1(C(=O)NCCc2sccc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)NCCc1cccs1
• InChI: InChI=1S/C12H15F3N2O2S/c13-12(14,15)10-8-17(5-6-19-10)11(18)16-4-3-9-2-1-7-20-9/h1-2,7,10H,3-6,8H2,(H,16,18)
• InChIKey: KSQXCUJLFFIGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(thiophen-2-yl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[2-(thiophen-2-yl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-[2-(2-thienyl)ethyl]-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.492285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0295727
• LogD (pH = 7.4): 2.0295725
• Log P: 2.029573
• 摩尔折射率: 68.3954 cm^3
• 极化性: 25.556114 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4