N-[2-(2,5-dimethylphenoxy)ethyl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-methylacetamide

• ChemBase编号: 722066
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12=NCCn1c(CC(=O)N(CCOc1c(ccc(c1)C)C)C)cs2
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)Cc1csc2=NCCn12)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-4-5-14(2)16(10-13)23-9-8-20(3)17(22)11-15-12-24-18-19-6-7-21(15)18/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: FGCJQOXGPLOGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-methylacetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-methylacetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.629102
• LogD (pH = 7.4): 2.2436848
• Log P: 2.2615275
• 摩尔折射率: 99.3157 cm^3
• 极化性: 37.413296 Å^3
• 极化表面积: 45.14 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.62
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 6