2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 569237
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: C1(C(C1)(C)C)(C(=O)NCC(=O)Nc1nccs1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O2S/c1-16(2)10-17(16,11-5-3-4-6-12(11)18)14(23)20-9-13(22)21-15-19-7-8-24-15/h3-8H,9-10H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: NUAWRVLXVUCMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• 别名: 1-(2-fluorophenyl)-2,2-dimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]cyclopropanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.527085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6480935
• LogD (pH = 7.4): 2.6477942
• Log P: 2.6480985
• 摩尔折射率: 89.6415 cm^3
• 极化性: 33.859547 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5