3-(3-fluorophenyl)-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-one

• ChemBase编号: 478935
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: N1(C(=O)c2oc(cc2)COC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H17FN2O4/c1-23-10-13-5-6-14(24-13)17(22)20-8-7-19-16(21)15(20)11-3-2-4-12(18)9-11/h2-6,9,15H,7-8,10H2,1H3,(H,19,21)
• InChIKey: RGQAUVCRDJSWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[5-(methoxymethyl)-2-furoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.56423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9295859
• LogD (pH = 7.4): 0.92958325
• Log P: 0.92958593
• 摩尔折射率: 84.1741 cm^3
• 极化性: 31.624525 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.87
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4