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

• ChemBase编号: 382170
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: n12c(C(=O)N(Cc3nonc3C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C18H17N5O3S/c1-11-13(21-26-20-11)8-22(2)17(24)15-10-27-18-19-14(9-23(15)18)12-6-4-5-7-16(12)25-3/h4-7,9-10H,8H2,1-3H3
• InChIKey: WGUURXVJIBHKNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4115324
• LogD (pH = 7.4): 1.412793
• Log P: 1.4128091
• 摩尔折射率: 112.5416 cm^3
• 极化性: 38.4839 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.59
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4