3-[5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 665532
• 分子式: C18H24N2OS2
• 平均质量: 348.52596
• 单一同位素质量: 348.1330054
• SMILES: c1(c(ccs1)C)CN(Cc1sc(C#CCO)cc1)CCN(C)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C18H24N2OS2/c1-15-8-12-22-18(15)14-20(10-9-19(2)3)13-17-7-6-16(23-17)5-4-11-21/h6-8,12,21H,9-11,13-14H2,1-3H3
• InChIKey: YPEFUWLQUZJJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[2-(dimethylamino)ethyl][(3-methylthiophen-2-yl)methyl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-[5-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40727013
• LogD (pH = 7.4): 2.0024195
• Log P: 3.835878
• 摩尔折射率: 98.2853 cm^3
• 极化性: 38.12326 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9