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

• ChemBase编号: 749739
• 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)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)O
• InChI: InChI=1S/C17H19N5O4/c1-12(23)6-7-19-17(24)16-8-15(26-21-16)9-25-14-4-2-13(3-5-14)22-11-18-10-20-22/h2-5,8,10-12,23H,6-7,9H2,1H3,(H,19,24)
• InChIKey: IFOYGGQWZXYSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47039455
• LogD (pH = 7.4): 0.47048485
• Log P: 0.47049248
• 摩尔折射率: 95.1687 cm^3
• 极化性: 35.51046 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: -0.66
• LOG S: -2.55
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 8