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

• ChemBase编号: 752301
• 分子式: C14H14F2N2O5
• 平均质量: 328.2681664
• 单一同位素质量: 328.087078
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc(c(c1)F)F)CO
• InChI: InChI=1S/C14H14F2N2O5/c15-11-2-1-9(3-12(11)16)22-7-10-4-13(18-23-10)14(21)17-8(5-19)6-20/h1-4,8,19-20H,5-7H2,(H,17,21)
• InChIKey: HWARWSLOIUREGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.24745
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24972773
• LogD (pH = 7.4): 0.24972233
• Log P: 0.2497278
• 摩尔折射率: 74.744 cm^3
• 极化性: 27.75328 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.81
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7