N-(2,6-dimethylphenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)propanamido]benzamide

• ChemBase编号: 477727
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncc1)C)C(C(=O)Nc1c(C(=O)Nc2c(cccc2C)C)cccc1)C
• Canonical SMILES: O=C(c1ccccc1NC(=O)C(n1ccnc1C)C)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H24N4O2/c1-14-8-7-9-15(2)20(14)25-22(28)18-10-5-6-11-19(18)24-21(27)16(3)26-13-12-23-17(26)4/h5-13,16H,1-4H3,(H,24,27)(H,25,28)
• InChIKey: KWFZNBCMZGKYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-2-[2-(2-methyl-1H-imidazol-1-yl)propanamido]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-2-[2-(2-methylimidazol-1-yl)propanamido]benzamide
• 别名: N-(2,6-dimethylphenyl)-2-{[2-(2-methyl-1H-imidazol-1-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.886993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8017805
• LogD (pH = 7.4): 3.5921052
• Log P: 3.8012936
• 摩尔折射率: 112.8219 cm^3
• 极化性: 41.35814 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5