2-acetamido-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

• ChemBase编号: 503825
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c([nH]cc1C)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCc1[nH]cc(n1)C)C(C)C
• InChI: InChI=1S/C12H20N4O2/c1-7(2)11(16-9(4)17)12(18)14-6-10-13-5-8(3)15-10/h5,7,11H,6H2,1-4H3,(H,13,15)(H,14,18)(H,16,17)
• InChIKey: UAQNLYAPYIXAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• IUPAC传统名: 2-acetamido-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• 别名: N~2~-acetyl-N~1~-[(4-methyl-1H-imidazol-2-yl)methyl]valinamide

理论计算性质

JChem

• Acid pKa: 12.629816
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2774984
• LogD (pH = 7.4): -0.6645612
• Log P: -0.6450963
• 摩尔折射率: 67.1415 cm^3
• 极化性: 26.091 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.35
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5