4-[1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazol-2-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase编号: 429566
• 分子式: C17H14N6OS2
• 平均质量: 382.46266
• 单一同位素质量: 382.0670511
• SMILES: c1(c2n(C(c3nc4n(c3)ncs4)C)ccn2)nc(oc1C)c1sccc1
• Canonical SMILES: Cc1oc(nc1c1nccn1C(c1cn2c(n1)scn2)C)c1cccs1
• InChI: InChI=1S/C17H14N6OS2/c1-10(12-8-23-17(20-12)26-9-19-23)22-6-5-18-15(22)14-11(2)24-16(21-14)13-4-3-7-25-13/h3-10H,1-2H3
• InChIKey: AWZORHIFQFPMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazol-2-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-[1-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazol-2-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• 别名: 6-(1-{2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}ethyl)imidazo[2,1-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5414205
• LogD (pH = 7.4): 3.6155553
• Log P: 3.616604
• 摩尔折射率: 140.6251 cm^3
• 极化性: 38.132507 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4