(2R)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpentanamide

• ChemBase编号: 635942
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: c1(c(onc1C)C)CNC(=O)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCc1c(C)noc1C)N)C
• InChI: InChI=1S/C12H21N3O2/c1-7(2)5-11(13)12(16)14-6-10-8(3)15-17-9(10)4/h7,11H,5-6,13H2,1-4H3,(H,14,16)/t11-/m1/s1
• InChIKey: ASRAVJIYMKMIOQ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpentanamide
• 别名: N~1~-[(3,5-dimethylisoxazol-4-yl)methyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 14.882279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1670973
• LogD (pH = 7.4): -0.5542506
• Log P: 0.5120823
• 摩尔折射率: 66.6856 cm^3
• 极化性: 25.474483 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.44
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 5