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

• ChemBase编号: 498550
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1COCC1
• InChI: InChI=1S/C17H17N5O4/c23-17(20-12-5-6-24-8-12)16-7-15(26-21-16)9-25-14-3-1-13(2-4-14)22-11-18-10-19-22/h1-4,7,10-12H,5-6,8-9H2,(H,20,23)
• InChIKey: LKZUDJJKBCQLAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5851882
• LogD (pH = 7.4): 0.5852797
• Log P: 0.5852861
• 摩尔折射率: 93.2023 cm^3
• 极化性: 34.866528 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.7
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6