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

• ChemBase编号: 626099
• 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)CCC
• Canonical SMILES: CCCC(NC(=O)c1noc(c1)COc1cc(C)ccc1C)CC(=O)OCC
• InChI: InChI=1S/C21H28N2O5/c1-5-7-16(11-20(24)26-6-2)22-21(25)18-12-17(28-23-18)13-27-19-10-14(3)8-9-15(19)4/h8-10,12,16H,5-7,11,13H2,1-4H3,(H,22,25)
• InChIKey: KKKDUAJVHNDVSO-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}hexanoate
• IUPAC传统名: ethyl 3-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}hexanoate
• 别名: ethyl 3-[({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]hexanoate

理论计算性质

JChem

• Acid pKa: 12.295606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9129677
• LogD (pH = 7.4): 3.912963
• Log P: 3.9129677
• 摩尔折射率: 105.9843 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.38
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7