N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(5-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 450671
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(n(ccn1)CC)CNC(=O)Cc1c(ccc(c1)F)C
• Canonical SMILES: CCn1ccnc1CNC(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C15H18FN3O/c1-3-19-7-6-17-14(19)10-18-15(20)9-12-8-13(16)5-4-11(12)2/h4-8H,3,9-10H2,1-2H3,(H,18,20)
• InChIKey: RFHQKBMSMLDSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-(5-fluoro-2-methylphenyl)acetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.808601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4059453
• LogD (pH = 7.4): 1.9266194
• Log P: 1.9435045
• 摩尔折射率: 75.8818 cm^3
• 极化性: 28.503296 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 1.68
• LOG S: -3.79
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4