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

• ChemBase编号: 451762
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC(c1ccccc1)C
• InChI: InChI=1S/C21H19N5O3/c1-15(16-5-3-2-4-6-16)24-21(27)20-11-19(29-25-20)12-28-18-9-7-17(8-10-18)26-14-22-13-23-26/h2-11,13-15H,12H2,1H3,(H,24,27)
• InChIKey: DSFIWJLVOXHJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.82501
• LogD (pH = 7.4): 2.8251016
• Log P: 2.8251078
• 摩尔折射率: 108.6236 cm^3
• 极化性: 40.736576 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.58
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7