(2R)-2-cyclohexyl-2-hydroxy-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 369777
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: n1c(cco1)CNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)NCc1ccon1)C1CCCCC1
• InChI: InChI=1S/C12H18N2O3/c15-11(9-4-2-1-3-5-9)12(16)13-8-10-6-7-17-14-10/h6-7,9,11,15H,1-5,8H2,(H,13,16)/t11-/m1/s1
• InChIKey: PBJMDMKNBVJFQM-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.468342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8728695
• LogD (pH = 7.4): 0.8728662
• Log P: 0.8728697
• 摩尔折射率: 62.0875 cm^3
• 极化性: 24.036068 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.43
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4