2-(2-fluorophenoxymethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 827480
• 分子式: C20H16FN5O3
• 平均质量: 393.3711432
• 单一同位素质量: 393.12371762
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H16FN5O3/c21-15-6-2-4-8-18(15)28-11-19-25-16(10-29-19)20(27)23-9-14-5-1-3-7-17(14)26-13-22-12-24-26/h1-8,10,12-13H,9,11H2,(H,23,27)
• InChIKey: UPAWKTDPEUVXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.159852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2816489
• LogD (pH = 7.4): 2.2817383
• Log P: 2.2817461
• 摩尔折射率: 103.1381 cm^3
• 极化性: 38.60979 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: 2.93
• LOG S: -4.79
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7