2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 471979
• 分子式: C12H18N6O2S2
• 平均质量: 342.44032
• 单一同位素质量: 342.09326585
• SMILES: n1c(onc1CC(C)C)C(NC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)CSc1nnc(s1)N)C)C
• InChI: InChI=1S/C12H18N6O2S2/c1-6(2)4-8-15-10(20-18-8)7(3)14-9(19)5-21-12-17-16-11(13)22-12/h6-7H,4-5H2,1-3H3,(H2,13,16)(H,14,19)
• InChIKey: ZDOGLZJAIRBTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.519059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5046693
• LogD (pH = 7.4): 1.5046412
• Log P: 1.5046713
• 摩尔折射率: 88.1967 cm^3
• 极化性: 32.1936 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 7