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

• ChemBase编号: 409294
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2n(ccn2)C)n(CC(=O)Nc2c(ccc(c2)C)OC)ccn1
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1ccnc1c1nccn1C)C
• InChI: InChI=1S/C17H19N5O2/c1-12-4-5-14(24-3)13(10-12)20-15(23)11-22-9-7-19-17(22)16-18-6-8-21(16)2/h4-10H,11H2,1-3H3,(H,20,23)
• InChIKey: XEUCDBUGCCOCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.902496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7364811
• LogD (pH = 7.4): 1.8522596
• Log P: 1.8540083
• 摩尔折射率: 112.6943 cm^3
• 极化性: 34.082245 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 2.05
• LOG S: -3.32
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5