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

• ChemBase编号: 851729
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)c(oc(c1)C)c1ccccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C18H20N2O4/c1-12-11-14(16(24-12)13-5-3-2-4-6-13)18(23)20-9-8-19-17(22)15(20)7-10-21/h2-6,11,15,21H,7-10H2,1H3,(H,19,22)
• InChIKey: HHHLGNFXDAXXQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7909355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48327738
• LogD (pH = 7.4): 0.48327723
• Log P: 0.4832774
• 摩尔折射率: 89.3441 cm^3
• 极化性: 34.90212 Å^3
• 极化表面积: 82.78 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: 2
• Log P: -0.2
• LOG S: -2.73
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4