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

• ChemBase编号: 668686
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1ncccc1C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ncccc1C)C
• InChI: InChI=1S/C17H20N2O3/c1-12-5-4-6-18-14(12)10-19(2)9-13-7-16-17(22-11-21-16)8-15(13)20-3/h4-8H,9-11H2,1-3H3
• InChIKey: ZDQYEZDSNGTMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(6-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.586401
• LogD (pH = 7.4): 2.4456944
• Log P: 2.4818988
• 摩尔折射率: 83.8055 cm^3
• 极化性: 32.812828 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.01
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5