(3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate

• ChemBase编号: 854517
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12nc(cn1ccs2)C(NCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNC(c1nc2n(c1)ccs2)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-12-8-13(2)18(11-25-16(5)24)14(3)17(12)9-21-15(4)19-10-23-6-7-26-20(23)22-19/h6-8,10,15,21H,9,11H2,1-5H3
• InChIKey: REQLCCKCVNKYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• IUPAC传统名: (3-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}-2,4,6-trimethylphenyl)methyl acetate
• 别名: 3-{[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]methyl}-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4074359
• LogD (pH = 7.4): 3.1409407
• Log P: 3.9403486
• 摩尔折射率: 116.4357 cm^3
• 极化性: 40.18729 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.43
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7