N-(1H-imidazol-2-ylmethyl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 728127
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NCc1ncc[nH]1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C20H18N4O4/c1-26-17-6-7-18(15-5-3-2-4-14(15)17)27-12-13-10-16(24-28-13)20(25)23-11-19-21-8-9-22-19/h2-10H,11-12H2,1H3,(H,21,22)(H,23,25)
• InChIKey: LWOPMDFJNYQGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-5-{[(4-methoxy-1-naphthyl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.84

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.989039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1624514
• LogD (pH = 7.4): 1.770706
• Log P: 1.795736
• 摩尔折射率: 101.8642 cm^3
• 极化性: 39.542362 Å^3
• 极化表面积: 102.27 Å^2