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

• ChemBase编号: 786160
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c12c(OCO2)cc(CN(C(c2ncccc2)C)C)cc1OC
• Canonical SMILES: COc1cc(CN(C(c2ccccn2)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H20N2O3/c1-12(14-6-4-5-7-18-14)19(2)10-13-8-15(20-3)17-16(9-13)21-11-22-17/h4-9,12H,10-11H2,1-3H3
• InChIKey: ZGRGEZDKSQQVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0423518
• LogD (pH = 7.4): 2.3958254
• Log P: 2.5372417
• 摩尔折射率: 83.2582 cm^3
• 极化性: 32.891037 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