3-(3-fluorophenyl)-4-(5-methyl-2-phenylfuran-3-carbonyl)piperazin-2-one

• ChemBase编号: 708067
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCNC(=O)C1c1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C22H19FN2O3/c1-14-12-18(20(28-14)15-6-3-2-4-7-15)22(27)25-11-10-24-21(26)19(25)16-8-5-9-17(23)13-16/h2-9,12-13,19H,10-11H2,1H3,(H,24,26)
• InChIKey: KLBZMNFXWLNFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(5-methyl-2-phenylfuran-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(5-methyl-2-phenylfuran-3-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-(5-methyl-2-phenyl-3-furoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.116863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9805946
• LogD (pH = 7.4): 2.980594
• Log P: 2.9805946
• 摩尔折射率: 103.0154 cm^3
• 极化性: 39.83816 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.73
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3