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

• ChemBase编号: 476908
• 分子式: C17H14F2N2O3S
• 平均质量: 364.3664664
• 单一同位素质量: 364.06931976
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H14F2N2O3S/c1-10-5-6-12(25-10)8-20-17(22)15-7-11(24-21-15)9-23-16-13(18)3-2-4-14(16)19/h2-7H,8-9H2,1H3,(H,20,22)
• InChIKey: STDWFWDJOLKIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(5-methyl-2-thienyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.053009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.85338
• LogD (pH = 7.4): 3.8533714
• Log P: 3.85338
• 摩尔折射率: 89.048 cm^3
• 极化性: 32.671616 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.03
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6