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

• ChemBase编号: 714942
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CC(C)C)CN(Cc1c2OCOc2ccc1)CC
• Canonical SMILES: CCN(Cc1cccc2c1OCO2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23N3O3/c1-4-20(10-15-18-16(23-19-15)8-12(2)3)9-13-6-5-7-14-17(13)22-11-21-14/h5-7,12H,4,8-11H2,1-3H3
• InChIKey: GAJXFXJKMCKSIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3724291
• LogD (pH = 7.4): 3.5412283
• Log P: 3.5438669
• 摩尔折射率: 88.0728 cm^3
• 极化性: 33.682034 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: 2.92
• LOG S: -3.0
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7