2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 611028
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H21N3O2S/c1-23-16-7-3-2-5-14(16)15-6-4-9-21(15)17(22)11-13-12-24-18-19-8-10-20(13)18/h2-3,5,7,12,15H,4,6,8-11H2,1H3
• InChIKey: YFFGGLUHITXWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9905825
• LogD (pH = 7.4): 1.605159
• Log P: 1.6230015
• 摩尔折射率: 96.9681 cm^3
• 极化性: 36.835186 Å^3
• 极化表面积: 45.14 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: 1.78
• LOG S: -3.22
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4