3-(1H-imidazol-2-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 411284
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H17N3O2/c1-12-6-7-15(22-12)11-20(2)17(21)14-5-3-4-13(10-14)16-18-8-9-19-16/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: FSPFOILYIFEYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.624108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4975104
• LogD (pH = 7.4): 2.1333165
• Log P: 2.1618195
• 摩尔折射率: 95.1394 cm^3
• 极化性: 32.140522 Å^3
• 极化表面积: 62.13 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: 1.77
• LOG S: -2.87
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4