N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 613069
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H20N4O3S/c1-2-4-13-17-10(9-23-13)14(20)16-7-6-12-18-15(22-19-12)11-5-3-8-21-11/h9,11H,2-8H2,1H3,(H,16,20)
• InChIKey: IHISHLFSMXLXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9706172
• LogD (pH = 7.4): 1.9706194
• Log P: 1.9706194
• 摩尔折射率: 86.1573 cm^3
• 极化性: 32.24992 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 0.35
• LOG S: -3.26
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7