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

• ChemBase编号: 855264
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n12c(C(=O)N(Cc3nc(on3)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1noc(n1)C)C)C
• InChI: InChI=1S/C19H19N5O2S/c1-11-5-6-12(2)14(7-11)15-8-24-16(10-27-19(24)21-15)18(25)23(4)9-17-20-13(3)26-22-17/h5-8,10H,9H2,1-4H3
• InChIKey: PZDIPWBOIVKCPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2717588
• LogD (pH = 7.4): 3.2732897
• Log P: 3.2733092
• 摩尔折射率: 116.2884 cm^3
• 极化性: 39.4568 Å^3
• 极化表面积: 76.53 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: 2.93
• LOG S: -4.48
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4