ethyl 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 512054
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C1(CN(C(=O)CN2C(=O)OCC2)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCOC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N2O5/c1-2-28-20(26)22(11-6-10-18-8-4-3-5-9-18)12-7-13-24(17-22)19(25)16-23-14-15-29-21(23)27/h3-6,8-10H,2,7,11-17H2,1H3/b10-6+
• InChIKey: PDYNTRRLZRBBKT-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.377678
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4592454
• LogD (pH = 7.4): 2.4592454
• Log P: 2.4592454
• 摩尔折射率: 108.8753 cm^3
• 极化性: 42.06843 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.41
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6