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

• ChemBase编号: 582724
• 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)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C19H19N5O2S/c1-4-13-5-7-14(8-6-13)15-9-24-16(11-27-19(24)21-15)18(25)23(3)10-17-20-12(2)26-22-17/h5-9,11H,4,10H2,1-3H3
• InChIKey: BDHFBFYIPDDKTO-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.54

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.192157
• LogD (pH = 7.4): 3.1937215
• Log P: 3.1937416
• 摩尔折射率: 115.8482 cm^3
• 极化性: 39.53131 Å^3
• 极化表面积: 76.53 Å^2