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

• ChemBase编号: 588562
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C21H24N2O5/c1-13(2)18(11-24)22-21(25)17-10-14(28-23-17)12-27-20-9-8-19(26-3)15-6-4-5-7-16(15)20/h4-10,13,18,24H,11-12H2,1-3H3,(H,22,25)
• InChIKey: MBFKMBPLRKVNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7305346
• LogD (pH = 7.4): 2.7305295
• Log P: 2.7305346
• 摩尔折射率: 104.6765 cm^3
• 极化性: 41.115597 Å^3
• 极化表面积: 93.82 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: 2
• Log P: 3.27
• LOG S: -4.74
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 6