N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 540291
• 分子式: C15H13F2N3O2S
• 平均质量: 337.3444264
• 单一同位素质量: 337.06965411
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C15H13F2N3O2S/c1-22-11-3-2-9(13(16)14(11)17)7-18-12(21)6-10-8-20-4-5-23-15(20)19-10/h2-5,8H,6-7H2,1H3,(H,18,21)
• InChIKey: LQINUZYWXCZRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.478923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.072266
• LogD (pH = 7.4): 2.0856152
• Log P: 2.0857885
• 摩尔折射率: 92.6755 cm^3
• 极化性: 30.340763 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.88
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5