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

• ChemBase编号: 667231
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(C(=O)N(C(CC)C)CC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCC(N(C(=O)c1noc(c1)CN1CCC(CC1)O)CC)C
• InChI: InChI=1S/C16H27N3O3/c1-4-12(3)19(5-2)16(21)15-10-14(22-17-15)11-18-8-6-13(20)7-9-18/h10,12-13,20H,4-9,11H2,1-3H3
• InChIKey: FBLKYOGTGVCAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5296974
• LogD (pH = 7.4): 0.7418796
• Log P: 0.85380477
• 摩尔折射率: 86.5843 cm^3
• 极化性: 32.694527 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -1.07
• LOG S: -1.85
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6