ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 614633
• 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)c(onc1CC)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)onc1CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-4-20-21(18(3)30-25-20)22(27)26-16-10-15-24(17-26,23(28)29-5-2)14-9-13-19-11-7-6-8-12-19/h6-9,11-13H,4-5,10,14-17H2,1-3H3/b13-9+
• InChIKey: QJANUYWALRFIAS-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-ethyl-5-methyl-4-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): 4.1432667
• LogD (pH = 7.4): 4.143274
• Log P: 4.143274
• 摩尔折射率: 118.0011 cm^3
• 极化性: 44.24355 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: 4.42
• LOG S: -4.73
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5