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

• ChemBase编号: 455097
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CN(CC1OCCC1)CCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCN(Cc1onc(n1)c1ccc(cc1)Cl)CC1CCCO1
• InChI: InChI=1S/C17H22ClN3O2/c1-2-9-21(11-15-4-3-10-22-15)12-16-19-17(20-23-16)13-5-7-14(18)8-6-13/h5-8,15H,2-4,9-12H2,1H3
• InChIKey: NEBHBDHHFXNGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9488012
• LogD (pH = 7.4): 3.6011503
• Log P: 3.971242
• 摩尔折射率: 102.287 cm^3
• 极化性: 35.65104 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: 3.88
• LOG S: -2.79
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5