diethyl({2-ethyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]furan-3-yl}methyl)amine

• ChemBase编号: 491418
• 分子式: C17H25F3N2O3
• 平均质量: 362.3872096
• 单一同位素质量: 362.18172733
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCOC(C1)C(F)(F)F)CC
• InChI: InChI=1S/C17H25F3N2O3/c1-4-13-12(10-21(5-2)6-3)9-14(25-13)16(23)22-7-8-24-15(11-22)17(18,19)20/h9,15H,4-8,10-11H2,1-3H3
• InChIKey: PVMMEXNUKMKMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-ethyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]furan-3-yl}methyl)amine
• IUPAC传统名: diethyl({2-ethyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]furan-3-yl}methyl)amine
• 别名: N-ethyl-N-[(2-ethyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-3-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1301767
• LogD (pH = 7.4): 1.6439558
• Log P: 2.504944
• 摩尔折射率: 89.2291 cm^3
• 极化性: 32.911915 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7