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

• ChemBase编号: 750130
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12nc(cn1ccs2)C(NCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H21N3O2S/c1-11-7-15(8-12(2)17(11)23-14(4)22)9-19-13(3)16-10-21-5-6-24-18(21)20-16/h5-8,10,13,19H,9H2,1-4H3
• InChIKey: YVUWFFZZKCHYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9945407
• LogD (pH = 7.4): 2.7221158
• Log P: 3.3604126
• 摩尔折射率: 106.5595 cm^3
• 极化性: 36.5703 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.53
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6