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

• ChemBase编号: 791663
• 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)CCCCO)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: OCCCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)CC
• InChI: InChI=1S/C18H20FN3O2S/c1-2-21(8-3-4-9-23)17(24)16-12-25-18-20-15(11-22(16)18)13-6-5-7-14(19)10-13/h5-7,10-12,23H,2-4,8-9H2,1H3
• InChIKey: GMEHXFYIAAEPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4294817
• LogD (pH = 7.4): 2.4310305
• Log P: 2.4310503
• 摩尔折射率: 107.7932 cm^3
• 极化性: 37.1112 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7