5-(2-chlorophenyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide

• ChemBase编号: 763242
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(C(NC(=O)c2oc(c3c(Cl)cccc3)cc2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12(2)17(18-21-10-11-23(18)3)22-19(24)16-9-8-15(25-16)13-6-4-5-7-14(13)20/h4-12,17H,1-3H3,(H,22,24)
• InChIKey: ODFFLYJGMNMFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.616064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.131491
• LogD (pH = 7.4): 3.6232827
• Log P: 3.638185
• 摩尔折射率: 97.5231 cm^3
• 极化性: 38.394783 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.82
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5