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

• ChemBase编号: 440884
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)c2nocc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1ccon1
• InChI: InChI=1S/C19H23N3O5/c1-25-16-6-2-3-7-17(16)26-13-18(23)20-11-14-5-4-9-22(12-14)19(24)15-8-10-27-21-15/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3,(H,20,23)
• InChIKey: DPPSYMKUYMFMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91304815
• LogD (pH = 7.4): 0.9130481
• Log P: 0.91304815
• 摩尔折射率: 97.9699 cm^3
• 极化性: 37.24085 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: -0.35
• LOG S: -2.93
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7