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

• ChemBase编号: 748823
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)C)CC1)C(C)C
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C14H23N3O2/c1-10(2)14-6-13(19-16-14)9-17-5-4-12(8-17)7-15-11(3)18/h6,10,12H,4-5,7-9H2,1-3H3,(H,15,18)
• InChIKey: KQBBNSXOQBOCMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7446665
• LogD (pH = 7.4): 0.011319441
• Log P: 0.6616946
• 摩尔折射率: 74.6569 cm^3
• 极化性: 28.501816 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: 0.01
• LOG S: -2.45
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5