(2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 767412
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C21H28N2O3/c1-16-7-5-6-8-17(16)13-23(10-9-22(2)3)14-18-11-20-21(26-15-25-20)12-19(18)24-4/h5-8,11-12H,9-10,13-15H2,1-4H3
• InChIKey: OQCQOAHNILJYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3478294
• LogD (pH = 7.4): 1.9034797
• Log P: 3.6367438
• 摩尔折射率: 104.5037 cm^3
• 极化性: 40.76987 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.34
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8