4-(furan-3-ylmethyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 676320
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1cocc1
• InChI: InChI=1S/C15H21N3O3S/c19-14(17-4-7-22-8-5-17)9-13-15(20)16-2-3-18(13)10-12-1-6-21-11-12/h1,6,11,13H,2-5,7-10H2,(H,16,20)
• InChIKey: YTDHATLHXQDCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.715558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8450579
• LogD (pH = 7.4): -0.30720195
• Log P: -0.29339945
• 摩尔折射率: 85.4536 cm^3
• 极化性: 33.03881 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 1.28
• LOG S: 0.07
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4