6-(3-fluorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 467316
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: n12c(C(=O)NC(CCCC(O)(C)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)F)CCCC(O)(C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-13(6-5-9-20(2,3)26)22-18(25)17-12-27-19-23-16(11-24(17)19)14-7-4-8-15(21)10-14/h4,7-8,10-13,26H,5-6,9H2,1-3H3,(H,22,25)
• InChIKey: JFCJUXCRPOTYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-(5-hydroxy-1,5-dimethylhexyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.125713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4072602
• LogD (pH = 7.4): 3.4088414
• Log P: 3.4088616
• 摩尔折射率: 116.2247 cm^3
• 极化性: 40.783417 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.58
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7