2-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 484177
• 分子式: C14H13FN6O3
• 平均质量: 332.2898232
• 单一同位素质量: 332.10331653
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H13FN6O3/c1-8(13-18-20-21-19-13)16-14(22)11-6-24-12(17-11)7-23-10-4-2-3-9(15)5-10/h2-6,8H,7H2,1H3,(H,16,22)(H,18,19,20,21)
• InChIKey: QTGIAXUMIQVERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.046037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45953652
• LogD (pH = 7.4): -0.8239802
• Log P: 0.78016776
• 摩尔折射率: 81.6838 cm^3
• 极化性: 29.524012 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.52
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6