N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 319433
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: s1c(nnc1N)C(NC(=O)c1noc(c1)C(C)C)C
• Canonical SMILES: CC(c1nnc(s1)N)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C11H15N5O2S/c1-5(2)8-4-7(16-18-8)9(17)13-6(3)10-14-15-11(12)19-10/h4-6H,1-3H3,(H2,12,15)(H,13,17)
• InChIKey: JOQUDZNELQQOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.242646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88178605
• LogD (pH = 7.4): 0.8817828
• Log P: 0.8817884
• 摩尔折射率: 73.1868 cm^3
• 极化性: 26.096704 Å^3
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.71
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4