1-(2-fluorophenyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 423411
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1n2c(=NCC2)sc1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccccc1F)NCc1csc2=NCCn12
• InChI: InChI=1S/C18H20FN3OS/c1-17(2)11-18(17,13-5-3-4-6-14(13)19)15(23)21-9-12-10-24-16-20-7-8-22(12)16/h3-6,10H,7-9,11H2,1-2H3,(H,21,23)
• InChIKey: PZFFZPPYARPZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.24905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9043638
• LogD (pH = 7.4): 2.4425364
• Log P: 2.456475
• 摩尔折射率: 94.9104 cm^3
• 极化性: 35.826626 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.56
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4