3-{[(5-methylthiophen-2-yl)methyl]({[5-(oxolan-2-yl)thiophen-2-yl]methyl})amino}propan-1-ol

• ChemBase编号: 774021
• 分子式: C18H25NO2S2
• 平均质量: 351.5266
• 单一同位素质量: 351.13267105
• SMILES: s1c(ccc1CN(Cc1sc(cc1)C)CCCO)C1OCCC1
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H25NO2S2/c1-14-5-6-15(22-14)12-19(9-3-10-20)13-16-7-8-18(23-16)17-4-2-11-21-17/h5-8,17,20H,2-4,9-13H2,1H3
• InChIKey: MXLPSDRGAPDPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]({[5-(oxolan-2-yl)thiophen-2-yl]methyl})amino}propan-1-ol
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]({[5-(oxolan-2-yl)thiophen-2-yl]methyl})amino}propan-1-ol
• 别名: 3-([(5-methyl-2-thienyl)methyl]{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0297986
• LogD (pH = 7.4): 2.7693908
• Log P: 3.9543777
• 摩尔折射率: 97.7695 cm^3
• 极化性: 37.670757 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.23
• LOG S: -3.52
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8