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

• ChemBase编号: 479243
• 分子式: C16H16FN3OS
• 平均质量: 317.3811432
• 单一同位素质量: 317.09981137
• SMILES: n12c(C(=O)N(CC)CC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)CC
• InChI: InChI=1S/C16H16FN3OS/c1-3-19(4-2)15(21)14-10-22-16-18-13(9-20(14)16)11-6-5-7-12(17)8-11/h5-10H,3-4H2,1-2H3
• InChIKey: TZKLACZSMLTTDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8990712
• LogD (pH = 7.4): 2.900618
• Log P: 2.9006379
• 摩尔折射率: 96.7395 cm^3
• 极化性: 32.79476 Å^3
• 极化表面积: 37.61 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: 2.97
• LOG S: -4.44
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2