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

• ChemBase编号: 754662
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C15H25N3O4/c1-10(2)14(9-19)16-15(21)13-7-12(22-17-13)8-18-5-3-11(20)4-6-18/h7,10-11,14,19-20H,3-6,8-9H2,1-2H3,(H,16,21)
• InChIKey: PKPVXKIPCMGFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.792917
• LogD (pH = 7.4): -0.5207374
• Log P: -0.4086164
• 摩尔折射率: 82.9543 cm^3
• 极化性: 31.519524 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: -1.85
• LOG S: -1.2
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6