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

• ChemBase编号: 525288
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(C(C)C)C(C)C
• Canonical SMILES: CC(C(C(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C17H29N3O3/c1-11(2)16(12(3)4)18-17(22)15-9-14(23-19-15)10-20-7-5-13(21)6-8-20/h9,11-13,16,21H,5-8,10H2,1-4H3,(H,18,22)
• InChIKey: RAQCKEFOSIQPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14145744
• LogD (pH = 7.4): 1.4136608
• Log P: 1.5257888
• 摩尔折射率: 90.4062 cm^3
• 极化性: 34.529793 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 0.05
• LOG S: -2.91
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6