3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 353641
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(NC(=O)c2cc(CN(Cc3cocc3)C)ccc2)n(ccn1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)C(=O)Nc1nccn1C
• InChI: InChI=1S/C18H20N4O2/c1-21(12-15-6-9-24-13-15)11-14-4-3-5-16(10-14)17(23)20-18-19-7-8-22(18)2/h3-10,13H,11-12H2,1-2H3,(H,19,20,23)
• InChIKey: BJDXPPZVRFBACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-(1-methylimidazol-2-yl)benzamide
• 别名: 3-{[(3-furylmethyl)(methyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.33717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.795719
• LogD (pH = 7.4): 2.376972
• Log P: 2.660702
• 摩尔折射率: 94.585 cm^3
• 极化性: 35.01882 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.29
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6