4-(3-hydroxy-3-methylbutyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)benzamide

• ChemBase编号: 631722
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H23N3O2S/c1-13(16-12-22-10-11-25-18(22)21-16)20-17(23)15-6-4-14(5-7-15)8-9-19(2,3)24/h4-7,10-13,24H,8-9H2,1-3H3,(H,20,23)
• InChIKey: YDZHQFOSRPFOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.901357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8966668
• LogD (pH = 7.4): 2.9051983
• Log P: 2.9053082
• 摩尔折射率: 111.3007 cm^3
• 极化性: 37.8355 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.98
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6