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

• ChemBase编号: 680527
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CC
• InChI: InChI=1S/C18H21N5O3/c1-3-13(4-2)21-18(24)17-9-16(26-22-17)10-25-15-7-5-14(6-8-15)23-12-19-11-20-23/h5-9,11-13H,3-4,10H2,1-2H3,(H,21,24)
• InChIKey: FQXVKJOFUITKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5023897
• LogD (pH = 7.4): 2.5024815
• Log P: 2.5024874
• 摩尔折射率: 97.8076 cm^3
• 极化性: 36.688293 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8