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

• ChemBase编号: 655318
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(noc1CN(CC1OCCC1)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)Cl)CC1CCCO1
• InChI: InChI=1S/C16H20ClN3O2/c1-2-20(10-14-4-3-9-21-14)11-15-18-16(19-22-15)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
• InChIKey: MIUFLJBQUODGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7541655
• LogD (pH = 7.4): 3.257463
• Log P: 3.478033
• 摩尔折射率: 97.763 cm^3
• 极化性: 33.8131 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: 3.35
• LOG S: -2.37
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5