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

• ChemBase编号: 422667
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(CN(C(c2ccncc2)C)C)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C17H20N2O3/c1-12(13-4-6-18-7-5-13)19(2)10-14-8-16-17(22-11-21-16)9-15(14)20-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: JSAZGSOTWGCPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38731903
• LogD (pH = 7.4): 1.991795
• Log P: 2.3035805
• 摩尔折射率: 83.7053 cm^3
• 极化性: 32.88761 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: 2.11
• LOG S: -0.89
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5