2-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 444938
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-15-20(14-25-10-8-16(9-11-25)12-21(23)26)24-22(27-15)19-7-6-17-4-2-3-5-18(17)13-19/h2-7,13,16H,8-12,14H2,1H3,(H2,23,26)
• InChIKey: FNBYEABHOAZVCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4762298
• LogD (pH = 7.4): 2.1655974
• Log P: 2.6065836
• 摩尔折射率: 116.2686 cm^3
• 极化性: 42.623524 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5