{2-[(2H-1,3-benzodioxol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine

• ChemBase编号: 450491
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c2OCOc2ccc1)CN(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc2c1OCO2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-14-7-8-16(23-14)12-20(10-9-19(2)3)11-15-5-4-6-17-18(15)22-13-21-17/h4-8H,9-13H2,1-3H3
• InChIKey: VMNAYUOJYHOZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2H-1,3-benzodioxol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(2H-1,3-benzodioxol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54105073
• LogD (pH = 7.4): 2.1005912
• Log P: 3.839736
• 摩尔折射率: 94.9455 cm^3
• 极化性: 36.89335 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.91
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7