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

• ChemBase编号: 394366
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)O)CC(=C)C
• InChI: InChI=1S/C16H25N3O3/c1-4-19(10-12(2)3)16(21)15-9-14(22-17-15)11-18-7-5-13(20)6-8-18/h9,13,20H,2,4-8,10-11H2,1,3H3
• InChIKey: BRXKXHDILJURDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methylprop-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): -0.8509707
• LogD (pH = 7.4): 0.42059034
• Log P: 0.5325105
• 摩尔折射率: 86.3376 cm^3
• 极化性: 32.44865 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.81
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6