5-(2,6-difluorophenoxymethyl)-N-(diphenylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 502095
• 分子式: C24H18F2N2O3
• 平均质量: 420.4081264
• 单一同位素质量: 420.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H18F2N2O3/c25-19-12-7-13-20(26)23(19)30-15-18-14-21(28-31-18)24(29)27-22(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,22H,15H2,(H,27,29)
• InChIKey: MWERBSNKCDBRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.253775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.078878
• LogD (pH = 7.4): 5.0788727
• Log P: 5.078878
• 摩尔折射率: 111.3846 cm^3
• 极化性: 41.64876 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -7.0
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7