N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 725284
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3O2S/c1-12(2)11-22-15-5-3-4-13(8-15)16(21)18-9-14-10-20-6-7-23-17(20)19-14/h3-5,8,10H,1,6-7,9,11H2,2H3,(H,18,21)
• InChIKey: DDHLYMFQWYQBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.403215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6148715
• LogD (pH = 7.4): 2.6563528
• Log P: 2.65691
• 摩尔折射率: 92.3493 cm^3
• 极化性: 35.150257 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.68
• LOG S: -3.89
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6