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

• ChemBase编号: 779140
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CO
• InChI: InChI=1S/C17H19N5O4/c1-2-12(8-23)20-17(24)16-7-15(26-21-16)9-25-14-5-3-13(4-6-14)22-11-18-10-19-22/h3-7,10-12,23H,2,8-9H2,1H3,(H,20,24)
• InChIKey: KBFGJCMZOGTUGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274657
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93295723
• LogD (pH = 7.4): 0.9330488
• Log P: 0.93305516
• 摩尔折射率: 94.8273 cm^3
• 极化性: 35.510452 Å^3
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8