2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 678747
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: N(c1nccs1)C(=O)C(NCCOc1nonc1C)C
• Canonical SMILES: O=C(C(NCCOc1nonc1C)C)Nc1nccs1
• InChI: InChI=1S/C11H15N5O3S/c1-7(9(17)14-11-13-4-6-20-11)12-3-5-18-10-8(2)15-19-16-10/h4,6-7,12H,3,5H2,1-2H3,(H,13,14,17)
• InChIKey: MQJXAMIGVLGKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.585819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6008929
• LogD (pH = 7.4): 0.094280966
• Log P: 0.5899364
• 摩尔折射率: 74.0587 cm^3
• 极化性: 27.388237 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.93
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7