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

• ChemBase编号: 315050
• 分子式: C18H24N2OS2
• 平均质量: 348.52596
• 单一同位素质量: 348.1330054
• SMILES: s1c(ccc1C)CN(Cc1scc(C#CCO)c1)CCN(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H24N2OS2/c1-15-6-7-17(23-15)12-20(9-8-19(2)3)13-18-11-16(14-22-18)5-4-10-21/h6-7,11,14,21H,8-10,12-13H2,1-3H3
• InChIKey: MZKRHNAHHRZQPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41436604
• LogD (pH = 7.4): 2.0084612
• Log P: 3.835878
• 摩尔折射率: 98.5163 cm^3
• 极化性: 38.116592 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: 2.75
• LOG S: -3.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9