5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 673202
• 分子式: C14H15FN4O3
• 平均质量: 306.2923032
• 单一同位素质量: 306.11281858
• SMILES: c1(nc(on1)CN1CC(c2ccc(cc2)F)OCC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C14H15FN4O3/c15-10-3-1-9(2-4-10)11-7-19(5-6-21-11)8-12-17-14(13(16)20)18-22-12/h1-4,11H,5-8H2,(H2,16,20)
• InChIKey: PDTXQZXIEDSQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.183398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9515408
• LogD (pH = 7.4): 1.0082144
• Log P: 1.0089916
• 摩尔折射率: 76.8568 cm^3
• 极化性: 28.393719 Å^3

Provided by Chembridge

• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.19