1-(furan-2-yl)-2-[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]ethane-1,2-dione

• ChemBase编号: 384775
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(=O)C(=O)c2occc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C18H18N2O4/c1-12-5-3-6-14(9-12)20-10-13(2)19(11-16(20)21)18(23)17(22)15-7-4-8-24-15/h3-9,13H,10-11H2,1-2H3
• InChIKey: BFUXVIGMYSCTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[2-methyl-4-(3-methylphenyl)-5-oxopiperazin-1-yl]ethane-1,2-dione
• 别名: 4-[2-furyl(oxo)acetyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7259663
• LogD (pH = 7.4): 1.7259663
• Log P: 1.7259663
• 摩尔折射率: 87.231 cm^3
• 极化性: 33.21158 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3