N-[1-(4-fluorophenyl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 378711
• 分子式: C21H18FN5O3
• 平均质量: 407.3977232
• 单一同位素质量: 407.13936768
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CC(c1ccc(cc1)F)NC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C21H18FN5O3/c1-14(15-2-4-16(22)5-3-15)25-21(28)20-10-19(30-26-20)11-29-18-8-6-17(7-9-18)27-13-23-12-24-27/h2-10,12-14H,11H2,1H3,(H,25,28)
• InChIKey: YIKGEZPDHACXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.287679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.967712
• LogD (pH = 7.4): 2.9678037
• Log P: 2.96781
• 摩尔折射率: 108.84 cm^3
• 极化性: 40.44087 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.95
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7