3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase编号: 485395
• 分子式: C16H18FN3OS2
• 平均质量: 351.4620232
• 单一同位素质量: 351.08753243
• SMILES: c12nc(cn1CCS2)CNC(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3OS2/c17-13-3-1-12(2-4-13)11-22-7-5-15(21)18-9-14-10-20-6-8-23-16(20)19-14/h1-4,10H,5-9,11H2,(H,18,21)
• InChIKey: DDTKRPHQAFMYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(4-fluorobenzyl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 14.530981
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7652757
• LogD (pH = 7.4): 2.8067787
• Log P: 2.8073359
• 摩尔折射率: 93.7303 cm^3
• 极化性: 35.831078 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7