[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 730907
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(cn(nc1)C)CN(Cc1c(cc2c(c1)OCO2)OC)CC(C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)8-21(10-14-7-19-20(3)9-14)11-15-5-17-18(24-12-23-17)6-16(15)22-4/h5-7,9,13H,8,10-12H2,1-4H3
• InChIKey: IYJLPBJDYFMJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5554787
• LogD (pH = 7.4): 2.2721832
• Log P: 2.7768412
• 摩尔折射率: 104.091 cm^3
• 极化性: 36.043 Å^3
• 极化表面积: 48.75 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: 2.87
• LOG S: -3.06
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7