2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 490219
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c12nc(CC(=O)N3CC(C3)Oc3c(C)cccc3)cn1ccs2
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3O2S/c1-12-4-2-3-5-15(12)22-14-10-20(11-14)16(21)8-13-9-19-6-7-23-17(19)18-13/h2-7,9,14H,8,10-11H2,1H3
• InChIKey: ISJLZSDRKQUPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 6-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}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): 2.4894555
• LogD (pH = 7.4): 2.502799
• Log P: 2.502972
• 摩尔折射率: 99.3582 cm^3
• 极化性: 33.71331 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4