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

• ChemBase编号: 590929
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(C1CN(CCC(=O)N(c2ccccc2)CC)CCO1)(F)(F)F
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-2-21(13-6-4-3-5-7-13)15(22)8-9-20-10-11-23-14(12-20)16(17,18)19/h3-7,14H,2,8-12H2,1H3
• InChIKey: DCBOTJPKOHSGSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.849312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5632594
• LogD (pH = 7.4): 2.3290448
• Log P: 2.3567042
• 摩尔折射率: 81.1087 cm^3
• 极化性: 30.694468 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.47
• LOG S: -3.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6