N-(2,3-dihydroxypropyl)-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 854159
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1noc(c1)COc1cc(C)ccc1C)C)O
• InChI: InChI=1S/C17H22N2O5/c1-11-4-5-12(2)16(6-11)23-10-14-7-15(18-24-14)17(22)19(3)8-13(21)9-20/h4-7,13,20-21H,8-10H2,1-3H3
• InChIKey: GGWLXQHSQLRDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-5-[(2,5-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.982529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2148428
• LogD (pH = 7.4): 1.2148427
• Log P: 1.2148428
• 摩尔折射率: 89.2903 cm^3
• 极化性: 33.47239 Å^3
• 极化表面积: 96.03 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: 1.56
• LOG S: -3.48
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7