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

• ChemBase编号: 393348
• 分子式: C13H16ClN3O2
• 平均质量: 281.73804
• 单一同位素质量: 281.09310445
• SMILES: n1c(noc1CN(CCOC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H16ClN3O2/c1-17(6-7-18-2)9-12-15-13(16-19-12)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: LRUNKBSFTLJEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 85.8032 cm^3
• 极化性: 29.022427 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2911204
• LogD (pH = 7.4): 2.5764253
• Log P: 2.692465

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.4