N-{[3-(trifluoromethyl)phenyl]methyl}morpholine-2-carboxamide

• ChemBase编号: 640732
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: C(c1cc(CNC(=O)C2OCCNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CNCCO1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-3-1-2-9(6-10)7-18-12(19)11-8-17-4-5-20-11/h1-3,6,11,17H,4-5,7-8H2,(H,18,19)
• InChIKey: KWHVORXERIMBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(trifluoromethyl)phenyl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-{[3-(trifluoromethyl)phenyl]methyl}morpholine-2-carboxamide
• 别名: N-[3-(trifluoromethyl)benzyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.38751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8960423
• LogD (pH = 7.4): 0.80042183
• Log P: 1.2976158
• 摩尔折射率: 66.903 cm^3
• 极化性: 25.247673 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.85
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4