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

• ChemBase编号: 377615
• 分子式: C17H16N2O2S2
• 平均质量: 344.45114
• 单一同位素质量: 344.06531976
• SMILES: n1c(scc1CN(C(=O)Cc1c(O)cccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)Cc1ccccc1O)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H16N2O2S2/c1-19(16(21)9-12-5-2-3-6-14(12)20)10-13-11-23-17(18-13)15-7-4-8-22-15/h2-8,11,20H,9-10H2,1H3
• InChIKey: CVBADYGFQGPRQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2143977
• LogD (pH = 7.4): 3.208919
• Log P: 3.2144945
• 摩尔折射率: 102.2524 cm^3
• 极化性: 35.83184 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5