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

• ChemBase编号: 465859
• 分子式: C12H16N6O3S2
• 平均质量: 356.42384
• 单一同位素质量: 356.0725304
• SMILES: n1c(onc1CCNC(=O)CSc1sc(nn1)N)C1OCCC1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C12H16N6O3S2/c13-11-16-17-12(23-11)22-6-9(19)14-4-3-8-15-10(21-18-8)7-2-1-5-20-7/h7H,1-6H2,(H2,13,16)(H,14,19)
• InChIKey: MPVVHSKUXPCPEO-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-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.941478
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.11402971
• LogD (pH = 7.4): 0.11403124
• Log P: 0.11403138
• 摩尔折射率: 88.3654 cm^3
• 极化性: 32.319275 Å^3
• 极化表面积: 129.05 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: -0.71
• LOG S: -2.5
• 极化表面积: 129.05 Å^2
• 可自由旋转的化学键: 7