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

• ChemBase编号: 569464
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-20(13-24-10-9-19(12-24)22-15(2)25)23-21(26-14)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: MPXUXARUDFTISI-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}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.409443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48591232
• LogD (pH = 7.4): 1.9346508
• Log P: 2.1218789
• 摩尔折射率: 111.4496 cm^3
• 极化性: 40.777637 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: 2.47
• LOG S: -3.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4