4-(furan-3-ylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 496994
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1cocc1
• InChI: InChI=1S/C15H21N3O4/c19-14(18-5-1-2-7-22-18)9-13-15(20)16-4-6-17(13)10-12-3-8-21-11-12/h3,8,11,13H,1-2,4-7,9-10H2,(H,16,20)
• InChIKey: GAXHVXQWVHJGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.647928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55304074
• LogD (pH = 7.4): -0.1076871
• Log P: -0.09765784
• 摩尔折射率: 78.9847 cm^3
• 极化性: 30.70177 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: 0.2
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4