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

• ChemBase编号: 605062
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C1COCC1)C
• InChI: InChI=1S/C19H21N3O2S/c1-3-13-4-6-14(7-5-13)16-10-22-17(12-25-19(22)20-16)18(23)21(2)15-8-9-24-11-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3
• InChIKey: PVPXXZRJAKFXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-methyl-N-(oxolan-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-methyl-N-(oxolan-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-methyl-N-(tetrahydro-3-furanyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.901928
• LogD (pH = 7.4): 2.903516
• Log P: 2.9035363
• 摩尔折射率: 110.2782 cm^3
• 极化性: 38.536613 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3