[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 619618
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(cc2c(c1)OCO2)Cl)CC
• Canonical SMILES: CCN(Cc1cc2OCOc2cc1Cl)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H22ClN3O3/c1-4-21(9-16-19-17(24-20-16)5-11(2)3)8-12-6-14-15(7-13(12)18)23-10-22-14/h6-7,11H,4-5,8-10H2,1-3H3
• InChIKey: DKPYXIDAODUWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.032695
• LogD (pH = 7.4): 4.10702
• Log P: 4.108055
• 摩尔折射率: 92.8776 cm^3
• 极化性: 35.586365 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.92
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7