N-[(2,3-difluoro-4-methoxyphenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 851370
• 分子式: C14H11F2N3O2S
• 平均质量: 323.3178464
• 单一同位素质量: 323.05400405
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H11F2N3O2S/c1-21-10-3-2-8(11(15)12(10)16)6-17-13(20)9-7-19-4-5-22-14(19)18-9/h2-5,7H,6H2,1H3,(H,17,20)
• InChIKey: SFROCSCJBHSIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.127082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1055908
• LogD (pH = 7.4): 2.1056228
• Log P: 2.1056232
• 摩尔折射率: 88.6241 cm^3
• 极化性: 28.340006 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.35
• LOG S: -4.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4