N,N-diethyl-5-(4-phenyl-1H-imidazol-1-yl)furan-2-carboxamide

• ChemBase编号: 561192
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c2oc(C(=O)N(CC)CC)cc2)cc(nc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)n1cnc(c1)c1ccccc1)CC
• InChI: InChI=1S/C18H19N3O2/c1-3-20(4-2)18(22)16-10-11-17(23-16)21-12-15(19-13-21)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
• InChIKey: SQUGUVHLSSXOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-(4-phenyl-1H-imidazol-1-yl)furan-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-(4-phenylimidazol-1-yl)furan-2-carboxamide
• 别名: N,N-diethyl-5-(4-phenyl-1H-imidazol-1-yl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7688234
• LogD (pH = 7.4): 2.9280605
• Log P: 2.9306319
• 摩尔折射率: 98.7838 cm^3
• 极化性: 34.771786 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.75
• LOG S: -3.8
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5