6-(2-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 501255
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: n12c(C(=O)NC(c3nc(no3)C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NC(c1onc(n1)C)C
• InChI: InChI=1S/C18H17N5O3S/c1-10(17-20-11(2)22-26-17)19-16(24)14-9-27-18-21-13(8-23(14)18)12-6-4-5-7-15(12)25-3/h4-10H,1-3H3,(H,19,24)
• InChIKey: BILJJWRGWIAVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3652294
• LogD (pH = 7.4): 2.366504
• Log P: 2.3665202
• 摩尔折射率: 112.2664 cm^3
• 极化性: 38.479652 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 2.45
• LOG S: -4.09
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5