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

• ChemBase编号: 483594
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: n1c(noc1CN(C(C)C)CCOC)c1ccc(cc1)Cl
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-11(2)19(8-9-20-3)10-14-17-15(18-21-14)12-4-6-13(16)7-5-12/h4-7,11H,8-10H2,1-3H3
• InChIKey: VWOQQCCSPOMLEB-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)(propan-2-yl)amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5266145
• LogD (pH = 7.4): 3.1368728
• Log P: 3.4527435
• 摩尔折射率: 94.9706 cm^3
• 极化性: 32.698143 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -1.37
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5