2-(methylamino)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 513285
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2S/c1-16-15-18-11(9-23-15)13(21)17-8-7-12-19-14(22-20-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,18)(H,17,21)
• InChIKey: FMQOCRKILSQDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4609542
• LogD (pH = 7.4): 2.460962
• Log P: 2.4609623
• 摩尔折射率: 99.077 cm^3
• 极化性: 32.645966 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 1.27
• LOG S: -2.69
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6