1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 372228
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C19H25N3O5/c1-26-16-4-2-3-14(11-16)12-22-13-15(5-6-17(22)23)18(24)20-7-8-21-9-10-27-19(21)25/h2-4,11,15H,5-10,12-13H2,1H3,(H,20,24)
• InChIKey: MBDXGYKQENCUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.223435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14412765
• LogD (pH = 7.4): 0.14412776
• Log P: 0.14412776
• 摩尔折射率: 97.5811 cm^3
• 极化性: 37.876152 Å^3
• 极化表面积: 88.18 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: 0.76
• LOG S: -1.92
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6