{2-[(2H-1,3-benzodioxol-4-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine

• ChemBase编号: 777275
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c2OCOc2ccc1)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc2c1OCO2)Cc1cscc1)C
• InChI: InChI=1S/C17H22N2O2S/c1-18(2)7-8-19(10-14-6-9-22-12-14)11-15-4-3-5-16-17(15)21-13-20-16/h3-6,9,12H,7-8,10-11,13H2,1-2H3
• InChIKey: GMPLQRODLXGSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2H-1,3-benzodioxol-4-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(2H-1,3-benzodioxol-4-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-N',N'-dimethyl-N-(3-thienylmethyl)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): -0.21116577
• LogD (pH = 7.4): 1.3377008
• Log P: 3.0614357
• 摩尔折射率: 90.1051 cm^3
• 极化性: 35.1294 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: 3.36
• LOG S: -3.38
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7