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

• ChemBase编号: 654136
• 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)NCC(CC)C
• Canonical SMILES: CCC(CNC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H21N5O3/c1-3-13(2)9-20-18(24)17-8-16(26-22-17)10-25-15-6-4-14(5-7-15)23-12-19-11-21-23/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,24)
• InChIKey: DYRXHLPMVOIUKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.177315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3728337
• LogD (pH = 7.4): 2.3729239
• Log P: 2.3729315
• 摩尔折射率: 97.9374 cm^3
• 极化性: 36.688297 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