ethyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 497062
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1c(noc1CC(C)C)CN(Cc1cc2c(c(c1)OC)OCO2)CC
• Canonical SMILES: CCN(Cc1cc(OC)c2c(c1)OCO2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-5-21(10-16-19-17(25-20-16)6-12(2)3)9-13-7-14(22-4)18-15(8-13)23-11-24-18/h7-8,12H,5-6,9-11H2,1-4H3
• InChIKey: DPBAMXSOGGPPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: ethyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0398302
• LogD (pH = 7.4): 3.3421745
• Log P: 3.3477826
• 摩尔折射率: 94.536 cm^3
• 极化性: 36.21905 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.21
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8