N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 547471
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(cnc1)CC)CNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CCn1cncc1CNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-20-12-18-9-15(20)10-19-17(21)14-6-5-7-16(8-14)22-11-13(2)3/h5-9,12H,2,4,10-11H2,1,3H3,(H,19,21)
• InChIKey: IJSWMLRQFWGZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.571785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4948857
• LogD (pH = 7.4): 1.938181
• Log P: 1.9709903
• 摩尔折射率: 87.0312 cm^3
• 极化性: 32.808437 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7