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

• ChemBase编号: 844785
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1c(noc1CN(Cc1ccncc1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-2-22(11-13-6-8-19-9-7-13)12-16-20-17(21-23-16)14-4-3-5-15(18)10-14/h3-10H,2,11-12H2,1H3
• InChIKey: VWZQYYKSKXOJRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3131433
• LogD (pH = 7.4): 3.5517812
• Log P: 3.6533887
• 摩尔折射率: 101.964 cm^3
• 极化性: 35.1617 Å^3
• 极化表面积: 55.05 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: 2.94
• LOG S: -2.6
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5