ethyl 3-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate

• ChemBase编号: 858417
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NC(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C21H28N2O5/c1-6-26-20(24)11-17(13(2)3)22-21(25)18-10-16(28-23-18)12-27-19-9-14(4)7-8-15(19)5/h7-10,13,17H,6,11-12H2,1-5H3,(H,22,25)
• InChIKey: JZPCZNRUOAHWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• IUPAC传统名: ethyl 3-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• 别名: ethyl 3-[({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]-4-methylpentanoate

理论计算性质

JChem

• Acid pKa: 12.292604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8333719
• LogD (pH = 7.4): 3.833367
• Log P: 3.8333719
• 摩尔折射率: 105.8549 cm^3
• 极化性: 40.329266 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.28
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7