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

• ChemBase编号: 603132
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: n1c(onc1CCNC(=O)CSc1nc(cs1)C)C1OCCC1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H18N4O3S2/c1-9-7-22-14(16-9)23-8-12(19)15-5-4-11-17-13(21-18-11)10-3-2-6-20-10/h7,10H,2-6,8H2,1H3,(H,15,19)
• InChIKey: BSLJMPZLLRPXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.393853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4627913
• LogD (pH = 7.4): 1.4628311
• Log P: 1.4628317
• 摩尔折射率: 88.6604 cm^3
• 极化性: 33.69398 Å^3
• 极化表面积: 90.14 Å^2