methyl[2-(morpholin-4-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 779328
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: n1c(noc1CN(CCN1CCOCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCN1CCOCC1
• InChI: InChI=1S/C17H21F3N4O2/c1-23(6-7-24-8-10-25-11-9-24)12-15-21-16(22-26-15)13-2-4-14(5-3-13)17(18,19)20/h2-5H,6-12H2,1H3
• InChIKey: JCPHWODENYQSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-2-(4-morpholinyl)-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0524873
• LogD (pH = 7.4): 2.5897293
• Log P: 2.8339424
• 摩尔折射率: 103.0222 cm^3
• 极化性: 34.548744 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.01
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6