5-(2,4-difluorophenoxymethyl)-N-(5-methylhexan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 689251
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(CCC(C)C)C
• Canonical SMILES: CC(CCC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)C)C
• InChI: InChI=1S/C18H22F2N2O3/c1-11(2)4-5-12(3)21-18(23)16-9-14(25-22-16)10-24-17-7-6-13(19)8-15(17)20/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,23)
• InChIKey: ASBDULMKESQBNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0422263
• LogD (pH = 7.4): 4.0422215
• Log P: 4.0422263
• 摩尔折射率: 89.9312 cm^3
• 极化性: 33.610638 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.57
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8