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

• ChemBase编号: 361327
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN1CCC(CC1)O)CO
• InChI: InChI=1S/C14H23N3O4/c1-2-10(9-18)15-14(20)13-7-12(21-16-13)8-17-5-3-11(19)4-6-17/h7,10-11,18-19H,2-6,8-9H2,1H3,(H,15,20)
• InChIKey: DQVNLWBZRSLMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.309543
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.157894
• LogD (pH = 7.4): -0.88571113
• Log P: -0.7735892
• 摩尔折射率: 78.4827 cm^3
• 极化性: 29.691319 Å^3
• 极化表面积: 98.83 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: 3
• Log P: -2.2
• LOG S: -0.8
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6