N-(2-methoxy-5-methylphenyl)-2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 497467
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2n(CC(=O)Nc3c(ccc(c3)C)OC)ccn2)c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C17H19N5O2/c1-11-4-5-14(24-3)13(8-11)21-15(23)9-22-7-6-18-17(22)16-12(2)19-10-20-16/h4-8,10H,9H2,1-3H3,(H,19,20)(H,21,23)
• InChIKey: BQKMWBXZYWDGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.717796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79569435
• LogD (pH = 7.4): 1.2910645
• Log P: 1.3041587
• 摩尔折射率: 102.3012 cm^3
• 极化性: 34.743942 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.18
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5