N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 314022
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-24(12-6-9-17-7-4-3-5-8-17)21(26)20-15-19(27-22-20)16-23-13-10-18(25)11-14-23/h3-9,15,18,25H,2,10-14,16H2,1H3/b9-6+
• InChIKey: DWHXDDGQQJHCAV-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5088033
• LogD (pH = 7.4): 1.7803671
• Log P: 1.8922882
• 摩尔折射率: 107.8241 cm^3
• 极化性: 40.252377 Å^3
• 极化表面积: 69.81 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: -0.1
• LOG S: -3.12
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7