2-(1,3-thiazol-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 860607
• 分子式: C13H12N4O2S2
• 平均质量: 320.38998
• 单一同位素质量: 320.04016764
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)Cc1ncsc1
• Canonical SMILES: O=C(Cc1cscn1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C13H12N4O2S2/c18-12(4-9-7-20-8-15-9)14-6-11-16-13(19-17-11)5-10-2-1-3-21-10/h1-3,7-8H,4-6H2,(H,14,18)
• InChIKey: FSEIWQHFQPQSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-thiazol-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-thiazol-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(1,3-thiazol-4-yl)-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.968978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9460237
• LogD (pH = 7.4): 1.9462373
• Log P: 1.9462509
• 摩尔折射率: 79.7128 cm^3
• 极化性: 29.701878 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6