N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 835543
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)NCc2n(cnc2)CCOC)c(c(cc(c1C)C)C)C
• Canonical SMILES: COCCn1cncc1CNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C18H25N3O2/c1-12-8-13(2)15(4)17(14(12)3)18(22)20-10-16-9-19-11-21(16)6-7-23-5/h8-9,11H,6-7,10H2,1-5H3,(H,20,22)
• InChIKey: NGNWHGDZKNBLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,3,5,6-tetramethylbenzamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.745799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3319542
• LogD (pH = 7.4): 2.7725015
• Log P: 2.8039525
• 摩尔折射率: 93.583 cm^3
• 极化性: 34.601536 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.98
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6