methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

• ChemBase编号: 5520
• 分子式: C12H13NO4
• 平均质量: 235.23592
• 单一同位素质量: 235.0844579
• SMILES: COC(=O)C[C@@H]1ON=C(C1)c1ccc(O)cc1
• Canonical SMILES: COC(=O)C[C@@H]1ON=C(C1)c1ccc(cc1)O
• InChI: InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
• InChIKey: AIXMJTYHQHQJLU-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
• IUPAC传统名: methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
• 别名: 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER

登记号

• PubChem SID: 99444359; 160968948
• PubChem CID: 6323362

理论计算性质

JChem

• Acid pKa: 8.964134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4630516
• LogD (pH = 7.4): 1.4620136
• Log P: 1.4737674
• 摩尔折射率: 60.1093 cm^3
• 极化性: 23.467617 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -2.78
• 溶解度: 3.89e-01 g/l

详细说明

DrugBank - DB07888

Drug information: experimental