{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 341318
• 分子式: C13H16ClN3O2
• 平均质量: 281.73804
• 单一同位素质量: 281.09310445
• SMILES: n1c(noc1CN(CCOC)C)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H16ClN3O2/c1-17(7-8-18-2)9-12-15-13(16-19-12)10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3
• InChIKey: JVGCRSMKXRJEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2908263
• LogD (pH = 7.4): 2.576353
• Log P: 2.692465
• 摩尔折射率: 85.8032 cm^3
• 极化性: 29.024534 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5