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

• ChemBase编号: 564413
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)(C)C
• InChI: InChI=1S/C20H22N2O5/c1-20(2,12-23)21-19(24)16-10-13(27-22-16)11-26-18-9-8-17(25-3)14-6-4-5-7-15(14)18/h4-10,23H,11-12H2,1-3H3,(H,21,24)
• InChIKey: CGWRFESWAWDDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.406414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.123616
• LogD (pH = 7.4): 2.1236122
• Log P: 2.123616
• 摩尔折射率: 100.3191 cm^3
• 极化性: 39.276844 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.46
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 6