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

• ChemBase编号: 359687
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-8-25-19(14)12-21(7-6-20(2)3)11-15-9-17-18(24-13-23-17)10-16(15)22-4/h5,8-10H,6-7,11-13H2,1-4H3
• InChIKey: XHRSQEWCORGIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N',N'-dimethyl-N-[(3-methyl-2-thienyl)methyl]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): 0.2530564
• LogD (pH = 7.4): 1.8117698
• Log P: 3.5496252
• 摩尔折射率: 101.3936 cm^3
• 极化性: 39.40971 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: 3.8
• LOG S: -4.08
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8