6-(3-fluorophenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 727693
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n12c(C(=O)N(CCC(O)(C)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-18(2,24)7-8-21(3)16(23)15-11-25-17-20-14(10-22(15)17)12-5-4-6-13(19)9-12/h4-6,9-11,24H,7-8H2,1-3H3
• InChIKey: MMOOFLLKZLDHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-(3-hydroxy-3-methylbutyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.252456
• LogD (pH = 7.4): 2.2540114
• Log P: 2.2540314
• 摩尔折射率: 107.457 cm^3
• 极化性: 37.111206 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5