2-(2-methoxyphenoxy)-N-{[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 493951
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(C(=O)N2CC(CNC(=O)COc3c(OC)cccc3)CCC2)ncoc1C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H25N3O5/c1-14-19(22-13-28-14)20(25)23-9-5-6-15(11-23)10-21-18(24)12-27-17-8-4-3-7-16(17)26-2/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,21,24)
• InChIKey: GWGLJFGMXQJYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-({1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.489874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6899554
• LogD (pH = 7.4): 0.6899554
• Log P: 0.6899555
• 摩尔折射率: 102.387 cm^3
• 极化性: 38.99387 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 0.15
• LOG S: -3.46
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7