6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-(2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 538693
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n12c(C(=O)N(CC(C)C)CCO)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-12(2)9-21(7-8-23)17(24)16-11-25-18-20-15(10-22(16)18)13-3-5-14(19)6-4-13/h3-6,10-12,23H,7-9H2,1-2H3
• InChIKey: LGNFZPBEFMLSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-(2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-(2-methylpropyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-isobutylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7396176
• LogD (pH = 7.4): 2.7412028
• Log P: 2.741223
• 摩尔折射率: 107.2788 cm^3
• 极化性: 37.108448 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 3.03
• LOG S: -4.42
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6