5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 742739
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cc(oc1C)c1ccccc1Cl)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H16ClN3O2/c1-11-14(17(22)20-7-6-12-9-19-10-21-12)8-16(23-11)13-4-2-3-5-15(13)18/h2-5,8-10H,6-7H2,1H3,(H,19,21)(H,20,22)
• InChIKey: AHCMUPISFHAMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-methylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 13.091842
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6940295
• LogD (pH = 7.4): 2.4311013
• Log P: 2.4831278
• 摩尔折射率: 89.2593 cm^3
• 极化性: 34.715733 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 2.49
• LOG S: -3.73
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5