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

• ChemBase编号: 718015
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)C(=O)c2occc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N2O4/c1-13-5-3-6-15(11-13)12-20-8-9-21(14(2)18(20)23)19(24)17(22)16-7-4-10-25-16/h3-7,10-11,14H,8-9,12H2,1-2H3
• InChIKey: JDXXJRWSIGMEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.574217
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9446703
• LogD (pH = 7.4): 1.9446703
• Log P: 1.9446703
• 摩尔折射率: 92.1411 cm^3
• 极化性: 35.055164 Å^3
• 极化表面积: 70.83 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: 0
• Log P: 2.88
• LOG S: -4.14
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4