ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 345992
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(C/C=C/c3ccccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1onc(c1)C(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-4-29-23(28)24(13-8-12-19-10-6-5-7-11-19)14-9-15-26(17-24)22(27)21-16-20(18(2)3)25-30-21/h5-8,10-12,16,18H,4,9,13-15,17H2,1-3H3/b12-8+
• InChIKey: MUGLYBGIIDNZRN-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.406699
• LogD (pH = 7.4): 4.4066997
• Log P: 4.4066997
• 摩尔折射率: 117.3034 cm^3
• 极化性: 44.32302 Å^3
• 极化表面积: 72.64 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: 4.55
• LOG S: -5.25
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5