3-(4-chlorophenyl)-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 696907
• 分子式: C17H13ClN6OS
• 平均质量: 384.84272
• 单一同位素质量: 384.05600775
• SMILES: c1(nc(no1)c1ccc(cc1)Cl)c1n(Cc2nc3n(c2)CCS3)ccn1
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H13ClN6OS/c18-12-3-1-11(2-4-12)14-21-16(25-22-14)15-19-5-6-23(15)9-13-10-24-7-8-26-17(24)20-13/h1-6,10H,7-9H2
• InChIKey: QXWDFIRNTQRFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-chlorophenyl)-5-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-1,2,4-oxadiazole
• 别名: 6-({2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1H-imidazol-1-yl}methyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.061728
• LogD (pH = 7.4): 4.1136794
• Log P: 4.114377
• 摩尔折射率: 132.2168 cm^3
• 极化性: 38.170547 Å^3
• 极化表面积: 74.56 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: 3.22
• LOG S: -4.76
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4