3-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 644568
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2c(cco2)C)cccc1
• Canonical SMILES: O=C(c1occc1C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H17N3O2/c1-12-7-10-22-16(12)17(21)19-11-14-5-3-4-6-15(14)20-9-8-18-13(20)2/h3-10H,11H2,1-2H3,(H,19,21)
• InChIKey: MQWKAOLRGLISQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}furan-2-carboxamide
• 别名: 3-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.520222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2803215
• LogD (pH = 7.4): 2.0983355
• Log P: 2.2319326
• 摩尔折射率: 94.4669 cm^3
• 极化性: 32.076035 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 2.68
• LOG S: -3.64
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4