[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 759347
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C21H22N2O4/c1-23(12-15-9-19-20(27-13-26-19)10-18(15)25-3)11-14-6-7-17(24-2)21-16(14)5-4-8-22-21/h4-10H,11-13H2,1-3H3
• InChIKey: OUJKUOPBAOHETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.70966554
• LogD (pH = 7.4): 2.4638906
• Log P: 3.1046612
• 摩尔折射率: 101.8279 cm^3
• 极化性: 41.086506 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.64
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6