6-(3-fluoro-4-methoxyphenyl)-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 381381
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n12c(nc(c2)c2cc(c(cc2)OC)F)scc1C(=O)NCCC(C)C
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)NCCC(C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-11(2)6-7-20-17(23)15-10-25-18-21-14(9-22(15)18)12-4-5-16(24-3)13(19)8-12/h4-5,8-11H,6-7H2,1-3H3,(H,20,23)
• InChIKey: OCCYRICNJDPUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-(3-methylbutyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.015289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4149716
• LogD (pH = 7.4): 3.4165723
• Log P: 3.4165926
• 摩尔折射率: 107.231 cm^3
• 极化性: 37.164227 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: 4.65
• LOG S: -5.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4