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

• ChemBase编号: 546076
• 分子式: C19H21ClN4OS
• 平均质量: 388.91424
• 单一同位素质量: 388.11245999
• SMILES: c1(nc2n(c1CNC(c1c(Cl)cccc1)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1Cl)C)ccs2)N1CCCC1
• InChI: InChI=1S/C19H21ClN4OS/c1-13(14-6-2-3-7-15(14)20)21-12-16-17(18(25)23-8-4-5-9-23)22-19-24(16)10-11-26-19/h2-3,6-7,10-11,13,21H,4-5,8-9,12H2,1H3
• InChIKey: WRAOXMNVRHQLKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3080902
• LogD (pH = 7.4): 2.8494341
• Log P: 3.1063337
• 摩尔折射率: 116.5149 cm^3
• 极化性: 39.981415 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 1.95
• LOG S: -4.76
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5