1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 314793
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-21(20-7-6-19(28-20)16-24-9-8-22-17-24)25-12-10-23(11-13-25)14-15-27-18-4-2-1-3-5-18/h1-9,17H,10-16H2
• InChIKey: CDAVTQYUKBQZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15067552
• LogD (pH = 7.4): 1.4746103
• Log P: 1.5723344
• 摩尔折射率: 106.2646 cm^3
• 极化性: 40.33206 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7