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

• ChemBase编号: 624311
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)CC
• InChI: InChI=1S/C20H22N2O5/c1-3-22(8-9-23)20(24)18-12-27-19(21-18)13-26-17-7-5-14-4-6-16(25-2)10-15(14)11-17/h4-7,10-12,23H,3,8-9,13H2,1-2H3
• InChIKey: NVSXTIPHOAKXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7374597
• LogD (pH = 7.4): 1.7374597
• Log P: 1.7374597
• 摩尔折射率: 99.6243 cm^3
• 极化性: 39.265347 Å^3
• 极化表面积: 85.03 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: 1
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 8