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

• ChemBase编号: 603234
• 分子式: C14H13FN2O3
• 平均质量: 276.2630232
• 单一同位素质量: 276.09102051
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O3/c1-2-7-16-14(18)12-8-20-13(17-12)9-19-11-5-3-10(15)4-6-11/h2-6,8H,1,7,9H2,(H,16,18)
• InChIKey: ZHCYWTDJDDGSEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8892239
• LogD (pH = 7.4): 1.8892181
• Log P: 1.8892239
• 摩尔折射率: 70.1524 cm^3
• 极化性: 26.294281 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: 2.38
• LOG S: -3.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6