N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 597514
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(ccn1)CC)CNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-20-10-9-18-16(20)11-19-17(21)14-5-7-15(8-6-14)22-12-13(2)3/h5-10H,2,4,11-12H2,1,3H3,(H,19,21)
• InChIKey: ZTBHPFMXZMVEOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5867367
• LogD (pH = 7.4): 2.107283
• Log P: 2.1241555
• 摩尔折射率: 86.4807 cm^3
• 极化性: 32.808666 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