N-[2-(2-chloro-6-fluorophenyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 541083
• 分子式: C14H11ClFN3OS
• 平均质量: 323.7730432
• 单一同位素质量: 323.02953889
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H11ClFN3OS/c15-10-2-1-3-11(16)9(10)4-5-17-13(20)12-8-19-6-7-21-14(19)18-12/h1-3,6-8H,4-5H2,(H,17,20)
• InChIKey: UVDXKJMPORPHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.013266
• LogD (pH = 7.4): 3.0132978
• Log P: 3.0132983
• 摩尔折射率: 91.5043 cm^3
• 极化性: 29.76465 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.59
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4