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

• ChemBase编号: 576474
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C19H20N2O5/c1-12(9-22)20-19(23)17-10-26-18(21-17)11-25-16-6-4-13-3-5-15(24-2)7-14(13)8-16/h3-8,10,12,22H,9,11H2,1-2H3,(H,20,23)/t12-/m0/s1
• InChIKey: UJVSHYKSJZTSMQ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.5735506
• LogD (pH = 7.4): 1.5735459
• Log P: 1.5735507
• 摩尔折射率: 94.3978 cm^3
• 极化性: 37.427456 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
• Acid pKa: 12.310881
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2