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

• ChemBase编号: 778941
• 分子式: C18H16F2N2O3S
• 平均质量: 378.3930464
• 单一同位素质量: 378.08496982
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)Cc1sccc1C
• InChI: InChI=1S/C18H16F2N2O3S/c1-11-6-7-26-16(11)9-22(2)18(23)15-8-12(25-21-15)10-24-17-13(19)4-3-5-14(17)20/h3-8H,9-10H2,1-2H3
• InChIKey: WKCNOWJKNSKXNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9446168
• LogD (pH = 7.4): 3.9446168
• Log P: 3.9446168
• 摩尔折射率: 93.9296 cm^3
• 极化性: 34.484283 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6