2-(benzylamino)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 376685
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(C1CN(C(=O)CNCc2ccccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CNCc1ccccc1
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)12-10-19(6-7-21-12)13(20)9-18-8-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2
• InChIKey: XNBSMHVXELOWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylamino)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(benzylamino)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: N-benzyl-2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2034421
• LogD (pH = 7.4): 0.51701605
• Log P: 1.4463503
• 摩尔折射率: 71.201 cm^3
• 极化性: 27.073725 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.4
• LOG S: -3.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5