5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpropanamido)-N-propylbenzamide

• ChemBase编号: 382472
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: CCCN(C(=O)c1cc(C)ccc1NC(=O)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-6-10-24(13-18-21-9-11-23(18)5)20(26)16-12-15(4)7-8-17(16)22-19(25)14(2)3/h7-9,11-12,14H,6,10,13H2,1-5H3,(H,22,25)
• InChIKey: VJIXLUXBLJZNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpropanamido)-N-propylbenzamide
• IUPAC传统名: 5-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpropanamido)-N-propylbenzamide
• 别名: 2-(isobutyrylamino)-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.727182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1494882
• LogD (pH = 7.4): 3.6804056
• Log P: 3.6980681
• 摩尔折射率: 105.0991 cm^3
• 极化性: 39.02227 Å^3
• 极化表面积: 67.23 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: 2.52
• LOG S: -3.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7