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

• ChemBase编号: 779881
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCCC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-22(12-15-7-4-3-5-8-15)19(24)18-11-17(25-20-18)14-21-10-6-9-16(23)13-21/h3-5,7-8,11,16,23H,2,6,9-10,12-14H2,1H3
• InChIKey: MRWUGDQBECQXBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2769755
• LogD (pH = 7.4): 1.6075339
• Log P: 1.7397754
• 摩尔折射率: 97.2847 cm^3
• 极化性: 36.742615 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: -0.25
• LOG S: -2.8
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6