N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide

• ChemBase编号: 472278
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: c1(n(ccn1)CC)CNC(=O)C(CC(C)C)O
• Canonical SMILES: CCn1ccnc1CNC(=O)C(CC(C)C)O
• InChI: InChI=1S/C12H21N3O2/c1-4-15-6-5-13-11(15)8-14-12(17)10(16)7-9(2)3/h5-6,9-10,16H,4,7-8H2,1-3H3,(H,14,17)
• InChIKey: SSTFTHJYIBNQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-hydroxy-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 12.792151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.078874305
• LogD (pH = 7.4): 0.44178456
• Log P: 0.45866767
• 摩尔折射率: 65.772 cm^3
• 极化性: 25.477476 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4