N-benzyl-N-ethyl-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

• ChemBase编号: 393176
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(C1CN(CCC(=O)N(Cc2ccccc2)CC)CCO1)(F)(F)F
• Canonical SMILES: CCN(C(=O)CCN1CCOC(C1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C17H23F3N2O2/c1-2-22(12-14-6-4-3-5-7-14)16(23)8-9-21-10-11-24-15(13-21)17(18,19)20/h3-7,15H,2,8-13H2,1H3
• InChIKey: JORHHLYCVNMJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• IUPAC传统名: N-benzyl-N-ethyl-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
• 别名: N-benzyl-N-ethyl-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5687404
• LogD (pH = 7.4): 2.390758
• Log P: 2.423219
• 摩尔折射率: 85.9437 cm^3
• 极化性: 32.522476 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7