2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 777968
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: n1c(scc1CN(C(=O)Cc1ccc(cc1)CO)C)c1sccc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H18N2O2S2/c1-20(17(22)9-13-4-6-14(11-21)7-5-13)10-15-12-24-18(19-15)16-3-2-8-23-16/h2-8,12,21H,9-11H2,1H3
• InChIKey: NOQITXMFIKKGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7506838
• LogD (pH = 7.4): 2.7507095
• Log P: 2.75071
• 摩尔折射率: 107.0874 cm^3
• 极化性: 37.67901 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6