N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-4-hydroxy-3-methylbenzamide

• ChemBase编号: 724362
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1cn(c(c1C)C)CCNC(=O)c1cc(c(cc1)O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NCCn1cnc(c1C)C
• InChI: InChI=1S/C15H19N3O2/c1-10-8-13(4-5-14(10)19)15(20)16-6-7-18-9-17-11(2)12(18)3/h4-5,8-9,19H,6-7H2,1-3H3,(H,16,20)
• InChIKey: VDRLTFRXXXSPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.852215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.53246105
• LogD (pH = 7.4): 1.314757
• Log P: 1.388173
• 摩尔折射率: 78.7369 cm^3
• 极化性: 29.155222 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4