N-(2-hydroxyethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 408399
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C18H18N2O5/c1-23-14-4-2-12-3-5-15(9-13(12)8-14)24-11-17-20-16(10-25-17)18(22)19-6-7-21/h2-5,8-10,21H,6-7,11H2,1H3,(H,19,22)
• InChIKey: RISXJNGVGJXBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.188283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1569756
• LogD (pH = 7.4): 1.1569694
• Log P: 1.1569756
• 摩尔折射率: 89.979 cm^3
• 极化性: 35.59027 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: 0.72
• LOG S: -2.31
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7