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

• ChemBase编号: 791201
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(CN(C(c2ncccc2)CC)C)c(cc2c(c1)OCO2)OC
• Canonical SMILES: CCC(c1ccccn1)N(Cc1cc2OCOc2cc1OC)C
• InChI: InChI=1S/C18H22N2O3/c1-4-15(14-7-5-6-8-19-14)20(2)11-13-9-17-18(23-12-22-17)10-16(13)21-3/h5-10,15H,4,11-12H2,1-3H3
• InChIKey: UQGFXTNSKGGDJC-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-2-yl)propyl]amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7537235
• LogD (pH = 7.4): 2.9650042
• Log P: 3.059764
• 摩尔折射率: 87.7822 cm^3
• 极化性: 34.730206 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -1.75
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6