2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-oxazolidine

• ChemBase编号: 504118
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)C)sc1)C(=O)N1OCCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCCO1
• InChI: InChI=1S/C16H15N3O2S/c1-11-3-5-12(6-4-11)13-9-18-14(10-22-16(18)17-13)15(20)19-7-2-8-21-19/h3-6,9-10H,2,7-8H2,1H3
• InChIKey: HEWUKQUIBJIFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-oxazolidine
• IUPAC传统名: 2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-oxazolidine
• 别名: 3-(2-isoxazolidinylcarbonyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.595967
• LogD (pH = 7.4): 2.5972626
• Log P: 2.597279
• 摩尔折射率: 96.3137 cm^3
• 极化性: 33.016743 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2