N-{2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)formamido]ethyl}acetamide

• ChemBase编号: 779002
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCCNC(=O)C
• InChI: InChI=1S/C15H18N4O2/c1-10-13(15(21)17-9-8-16-11(2)20)19-14(18-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: AYMLETIVATWRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.619997
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5548087
• LogD (pH = 7.4): 0.55876887
• Log P: 0.56113684
• 摩尔折射率: 90.2608 cm^3
• 极化性: 30.590199 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: 0.96
• LOG S: -2.11
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5