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

• ChemBase编号: 587922
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)CN1CCCCC1=O
• InChI: InChI=1S/C15H23N3O3/c1-11(2)13-8-12(16-21-13)9-17(3)15(20)10-18-7-5-4-6-14(18)19/h8,11H,4-7,9-10H2,1-3H3
• InChIKey: HIKIJUHWGIJREY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.449305
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46457425
• LogD (pH = 7.4): 0.4645752
• Log P: 0.4645752
• 摩尔折射率: 79.1335 cm^3
• 极化性: 30.06729 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.42
• LOG S: -1.7
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5