N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 389690
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)CCC(C(=O)NCc2nocc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1nocc1
• InChI: InChI=1S/C17H24N4O4/c22-15-3-1-7-20(15)8-2-9-21-12-13(4-5-16(21)23)17(24)18-11-14-6-10-25-19-14/h6,10,13H,1-5,7-9,11-12H2,(H,18,24)
• InChIKey: UEPKCACEVONEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.46093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4129875
• LogD (pH = 7.4): -1.4129875
• Log P: -1.4129871
• 摩尔折射率: 90.1438 cm^3
• 极化性: 34.370125 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.45
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7