3-hydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 507129
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(cc(no1)O)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Oc1noc(c1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C15H18N4O4/c20-14-9-13(23-18-14)15(21)17-10-12(11-3-1-2-4-16-11)19-5-7-22-8-6-19/h1-4,9,12H,5-8,10H2,(H,17,21)(H,18,20)
• InChIKey: GYNDQQIHEYVWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.549263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13707577
• LogD (pH = 7.4): -1.4099343
• Log P: -0.02780712
• 摩尔折射率: 82.4194 cm^3
• 极化性: 31.088146 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.83
• LOG S: 0.03
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5