2-(2,3-difluorophenoxymethyl)-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 335927
• 分子式: C14H12F2N2O3
• 平均质量: 294.2534864
• 单一同位素质量: 294.08159869
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC=C
• Canonical SMILES: Fc1c(OCc2nc(co2)C(=O)NCC=C)cccc1F
• InChI: InChI=1S/C14H12F2N2O3/c1-2-6-17-14(19)10-7-21-12(18-10)8-20-11-5-3-4-9(15)13(11)16/h2-5,7H,1,6,8H2,(H,17,19)
• InChIKey: TUGQDZUGOIQSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-allyl-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.220139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.031926
• LogD (pH = 7.4): 2.03192
• Log P: 2.031926
• 摩尔折射率: 70.3688 cm^3
• 极化性: 26.081951 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6