5-ethyl-3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazole

• ChemBase编号: 528439
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(sc(nc1)N1CCCC1)c1n(ccn1)CCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H20N6OS/c1-2-14-19-13(20-23-14)5-9-21-10-6-17-15(21)12-11-18-16(24-12)22-7-3-4-8-22/h6,10-11H,2-5,7-9H2,1H3
• InChIKey: MAOSEJFNTFYYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)-1,2,4-oxadiazole
• 别名: 5-ethyl-3-{2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7057593
• LogD (pH = 7.4): 2.9165802
• Log P: 2.9202182
• 摩尔折射率: 103.9529 cm^3
• 极化性: 34.849842 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6