2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 676618
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cocc1)C
• InChI: InChI=1S/C14H21N3O4/c1-16(5-6-18)13(19)8-12-14(20)15-3-4-17(12)9-11-2-7-21-10-11/h2,7,10,12,18H,3-6,8-9H2,1H3,(H,15,20)
• InChIKey: GQSZDNXUMNCIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.674067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9435364
• LogD (pH = 7.4): -1.3606298
• Log P: -1.3446603
• 摩尔折射率: 76.3858 cm^3
• 极化性: 29.516294 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.03
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6