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

• ChemBase编号: 436313
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c2n(C(c3nc(no3)C)C)ccn2)sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)c1nccn1C(c1onc(n1)C)C
• InChI: InChI=1S/C18H17N5O2S/c1-11(17-21-12(2)22-25-17)23-9-8-19-16(23)15-10-20-18(26-15)13-6-4-5-7-14(13)24-3/h4-11H,1-3H3
• InChIKey: YGLTWSDNWPDGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)-3-methyl-1,2,4-oxadiazole
• 别名: 5-(1-{2-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-3-methyl-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): 3.0368044
• LogD (pH = 7.4): 3.1924565
• Log P: 3.1949265
• 摩尔折射率: 119.2424 cm^3
• 极化性: 38.084034 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5