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

• ChemBase编号: 861819
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)O
• InChI: InChI=1S/C19H20N2O6/c1-25-15-4-2-12-3-5-16(7-13(12)6-15)26-11-18-21-17(10-27-18)19(24)20-8-14(23)9-22/h2-7,10,14,22-23H,8-9,11H2,1H3,(H,20,24)
• InChIKey: AMHWCZWNQMJBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.52664065
• LogD (pH = 7.4): 0.5266343
• Log P: 0.5266407
• 摩尔折射率: 95.9415 cm^3
• 极化性: 38.071583 Å^3
• 极化表面积: 114.05 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: 7
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.3
• 极化表面积: 114.05 Å^2
• 可自由旋转的化学键: 8