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

• ChemBase编号: 851472
• 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(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-15-21(14-25-11-9-20(10-12-25)23-16(2)26)24-22(27-15)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,20H,9-12,14H2,1-2H3,(H,23,26)
• InChIKey: VZRGPIDFONDVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-(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: 15.359656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25864378
• LogD (pH = 7.4): 1.8659003
• Log P: 2.1818385
• 摩尔折射率: 116.315 cm^3
• 极化性: 42.623524 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4