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

• ChemBase编号: 476207
• 分子式: C21H18FN3O2S
• 平均质量: 395.4499232
• 单一同位素质量: 395.11037605
• SMILES: n12c(C(=O)N(CCOc3ccccc3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C21H18FN3O2S/c1-24(10-11-27-17-8-3-2-4-9-17)20(26)19-14-28-21-23-18(13-25(19)21)15-6-5-7-16(22)12-15/h2-9,12-14H,10-11H2,1H3
• InChIKey: VIMLJBPNBZRRNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8295038
• LogD (pH = 7.4): 3.8310518
• Log P: 3.8310716
• 摩尔折射率: 117.7945 cm^3
• 极化性: 41.21968 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.83
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6