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

• ChemBase编号: 846407
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-13(21)18-10-14-7-8-20(11-14)12-16-9-17(19-22-16)15-5-3-2-4-6-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,18,21)
• InChIKey: GLHYMOWYDNLLOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.464806
• LogD (pH = 7.4): 0.3010399
• Log P: 1.319878
• 摩尔折射率: 85.6282 cm^3
• 极化性: 34.00211 Å^3
• 极化表面积: 58.37 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: 0.28
• LOG S: -2.93
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5