2-ethyl-4-methyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 719405
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1noc(n1)Cc1cccs1)C
• InChI: InChI=1S/C15H16N4O2S2/c1-3-13-17-9(2)14(23-13)15(20)16-8-11-18-12(21-19-11)7-10-5-4-6-22-10/h4-6H,3,7-8H2,1-2H3,(H,16,20)
• InChIKey: MPGGIJXEARXOAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7437372
• LogD (pH = 7.4): 2.7438095
• Log P: 2.7438107
• 摩尔折射率: 89.4766 cm^3
• 极化性: 33.00739 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: 1.88
• LOG S: -3.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6