3-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}propane-1,2-diol

• ChemBase编号: 459564
• 分子式: C13H24N2O2S
• 平均质量: 272.40686
• 单一同位素质量: 272.15584902
• SMILES: s1c(ccc1C)CN(CC(O)CO)CCN(C)C
• Canonical SMILES: OCC(CN(Cc1ccc(s1)C)CCN(C)C)O
• InChI: InChI=1S/C13H24N2O2S/c1-11-4-5-13(18-11)9-15(7-6-14(2)3)8-12(17)10-16/h4-5,12,16-17H,6-10H2,1-3H3
• InChIKey: FFNROIKWHBUHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}propane-1,2-diol
• IUPAC传统名: 3-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}propane-1,2-diol
• 别名: 3-{[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.997017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2378252
• LogD (pH = 7.4): -0.64603937
• Log P: 1.1715924
• 摩尔折射率: 76.8208 cm^3
• 极化性: 29.76614 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -1.85
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8