[(4-fluorophenyl)methyl](methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 456768
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ccc(F)cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4OS/c1-22(12-14-4-6-15(20)7-5-14)13-16-17(18(25)23-8-2-3-9-23)21-19-24(16)10-11-26-19/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: MFLOHOBTHMGJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (4-fluorobenzyl)methyl{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0630124
• LogD (pH = 7.4): 2.4539533
• Log P: 2.611464
• 摩尔折射率: 112.8024 cm^3
• 极化性: 37.78384 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.11
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5