N-ethyl-2-{4-[4-(5-methylfuran-2-yl)benzoyl]piperazin-1-yl}acetamide

• ChemBase编号: 663284
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-21-19(24)14-22-10-12-23(13-11-22)20(25)17-7-5-16(6-8-17)18-9-4-15(2)26-18/h4-9H,3,10-14H2,1-2H3,(H,21,24)
• InChIKey: CUJZOBJDQBKPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[4-(5-methylfuran-2-yl)benzoyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[4-(5-methylfuran-2-yl)benzoyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[4-(5-methyl-2-furyl)benzoyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.2281685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98514503
• LogD (pH = 7.4): 1.2717088
• Log P: 1.2769159
• 摩尔折射率: 101.2088 cm^3
• 极化性: 39.47623 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5