2-(2,4-difluorophenoxy)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 357430
• 分子式: C17H14F2N4O2S
• 平均质量: 376.3804664
• 单一同位素质量: 376.08055315
• SMILES: c1(nc(cs1)CCNC(=O)COc1c(cc(cc1)F)F)c1ncccn1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H14F2N4O2S/c18-11-2-3-14(13(19)8-11)25-9-15(24)20-7-4-12-10-26-17(23-12)16-21-5-1-6-22-16/h1-3,5-6,8,10H,4,7,9H2,(H,20,24)
• InChIKey: PELMNJWPQOTYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.235175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.518069
• LogD (pH = 7.4): 2.5180683
• Log P: 2.518069
• 摩尔折射率: 111.7965 cm^3
• 极化性: 34.31027 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.82
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7