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

• ChemBase编号: 663177
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(noc1CC(C)C)CN(Cc1c2OCOc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1OCO2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H21N3O3/c1-11(2)7-15-17-14(18-22-15)9-19(3)8-12-5-4-6-13-16(12)21-10-20-13/h4-6,11H,7-10H2,1-3H3
• InChIKey: CRPQFEJAADXPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0880532
• LogD (pH = 7.4): 3.1925733
• Log P: 3.1940827
• 摩尔折射率: 83.3242 cm^3
• 极化性: 31.8455 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.44
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6