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

• ChemBase编号: 479227
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C17H21N3O4/c1-11-4-5-12(2)16(8-11)23-10-14-9-15(20-24-14)17(22)19-7-6-18-13(3)21/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: RFBONPDGDURERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-[(2,5-dimethylphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.163095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3334663
• LogD (pH = 7.4): 1.3334599
• Log P: 1.3334664
• 摩尔折射率: 89.5324 cm^3
• 极化性: 33.426113 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.14
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7