N-[2-(1H-imidazol-4-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 539139
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H21N3O/c1-10-7-11(2)13(4)15(12(10)3)16(20)18-6-5-14-8-17-9-19-14/h7-9H,5-6H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: IXKWSIADUCDLDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2366366
• LogD (pH = 7.4): 2.973709
• Log P: 3.0257354
• 摩尔折射率: 81.9425 cm^3
• 极化性: 30.306934 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.74
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4