N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 765524
• 分子式: C15H12F2N4O3S
• 平均质量: 366.3425864
• 单一同位素质量: 366.0598177
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C15H12F2N4O3S/c16-10-2-1-3-11(17)13(10)23-6-9-4-12(21-24-9)14(22)19-5-8-7-25-15(18)20-8/h1-4,7H,5-6H2,(H2,18,20)(H,19,22)
• InChIKey: ZVKDFKVMMILYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-[(2,6-difluorophenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8590937
• LogD (pH = 7.4): 1.8898097
• Log P: 1.8902266
• 摩尔折射率: 85.9617 cm^3
• 极化性: 31.304083 Å^3
• 极化表面积: 103.27 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6