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

• ChemBase编号: 587279
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCCC(C1)O)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O3/c1-2-22(11-14-5-7-19-8-6-14)18(24)17-10-16(25-20-17)13-21-9-3-4-15(23)12-21/h5-8,10,15,23H,2-4,9,11-13H2,1H3
• InChIKey: WDIWTJPIPYUXJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0502975
• LogD (pH = 7.4): 0.38824192
• Log P: 0.522103
• 摩尔折射率: 95.1278 cm^3
• 极化性: 35.863525 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -0.23
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6