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

• ChemBase编号: 322000
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(c(o1)C)CN1CC(NC(=O)C)CC1)c1c(C)cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-6-4-5-7-16(12)18-20-17(13(2)23-18)11-21-9-8-15(10-21)19-14(3)22/h4-7,15H,8-11H2,1-3H3,(H,19,22)
• InChIKey: PJDCRLIIXNEHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.257467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.009058926
• LogD (pH = 7.4): 1.4516237
• Log P: 1.6458235
• 摩尔折射率: 100.0406 cm^3
• 极化性: 35.005146 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: 1.7
• LOG S: -2.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4