6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 361863
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CCC)C1)CCCN1C(=O)CCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H30N4O4/c1-2-5-16-12-17(28-22-16)13-21-20(27)15-7-8-19(26)24(14-15)11-4-10-23-9-3-6-18(23)25/h12,15H,2-11,13-14H2,1H3,(H,21,27)
• InChIKey: DLZQAYKXLRQMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-[(3-propyl-5-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.37673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29798654
• LogD (pH = 7.4): -0.2979837
• Log P: -0.29798326
• 摩尔折射率: 104.3629 cm^3
• 极化性: 39.779743 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.06
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7