3-(3-hydroxy-3-methylbutyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}benzamide

• ChemBase编号: 466519
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C18H23N3O2S/c1-18(2,23)7-6-13-4-3-5-14(10-13)16(22)20-11-15-12-24-17-19-8-9-21(15)17/h3-5,10,12,23H,6-9,11H2,1-2H3,(H,20,22)
• InChIKey: BIPZFYPVZXWQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}benzamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.88108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.222317
• LogD (pH = 7.4): 1.7603657
• Log P: 1.7742985
• 摩尔折射率: 99.5745 cm^3
• 极化性: 37.214798 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6