dimethyl[2-({[5-(oxolan-2-yl)thiophen-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine

• ChemBase编号: 728280
• 分子式: C18H26N2OS2
• 平均质量: 350.54184
• 单一同位素质量: 350.14865546
• SMILES: s1c(ccc1CN(Cc1cscc1)CCN(C)C)C1OCCC1
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C1CCCO1)Cc1cscc1)C
• InChI: InChI=1S/C18H26N2OS2/c1-19(2)8-9-20(12-15-7-11-22-14-15)13-16-5-6-18(23-16)17-4-3-10-21-17/h5-7,11,14,17H,3-4,8-10,12-13H2,1-2H3
• InChIKey: CFDAHRWFAHEHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[5-(oxolan-2-yl)thiophen-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[5-(oxolan-2-yl)thiophen-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-N'-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4959559
• LogD (pH = 7.4): 2.0665364
• Log P: 3.8248641
• 摩尔折射率: 99.7905 cm^3
• 极化性: 38.647095 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8