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

• ChemBase编号: 395246
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(noc1CN(CCN1CCOCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CCN1CCOCC1
• InChI: InChI=1S/C16H21ClN4O2/c1-20(6-7-21-8-10-22-11-9-21)12-15-18-16(19-23-15)13-2-4-14(17)5-3-13/h2-5H,6-12H2,1H3
• InChIKey: IBTRWSBPXLMWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73833
• LogD (pH = 7.4): 2.275584
• Log P: 2.5198069
• 摩尔折射率: 101.8533 cm^3
• 极化性: 35.34202 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -0.25
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6