N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 839044
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: n1c(c(sc1CCC)CNC(=O)c1nonc1)C
• Canonical SMILES: Cc1nc(sc1CNC(=O)c1cnon1)CCC
• InChI: InChI=1S/C11H14N4O2S/c1-3-4-10-14-7(2)9(18-10)6-12-11(16)8-5-13-17-15-8/h5H,3-4,6H2,1-2H3,(H,12,16)
• InChIKey: DPCXBVNQVLAXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9363049
• LogD (pH = 7.4): 0.93745136
• Log P: 0.9375025
• 摩尔折射率: 67.8969 cm^3
• 极化性: 24.848444 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5