N-benzyl-5-(3,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 638552
• 分子式: C20H18F2N2O4
• 平均质量: 388.3647264
• 单一同位素质量: 388.12346351
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C20H18F2N2O4/c21-17-7-6-15(10-18(17)22)27-13-16-11-19(23-28-16)20(26)24(8-9-25)12-14-4-2-1-3-5-14/h1-7,10-11,25H,8-9,12-13H2
• InChIKey: CBOWLEDVJMXEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(3,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(3,4-difluorophenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-[(3,4-difluorophenoxy)methyl]-N-(2-hydroxyethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.828212
• LogD (pH = 7.4): 2.828212
• Log P: 2.828212
• 摩尔折射率: 98.2908 cm^3
• 极化性: 36.46973 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.41
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8