4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 598399
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1N(CCNC1=O)Cc1ccc(o1)C
• InChI: InChI=1S/C16H23N3O3S/c1-12-2-3-13(22-12)11-19-5-4-17-16(21)14(19)10-15(20)18-6-8-23-9-7-18/h2-3,14H,4-11H2,1H3,(H,17,21)
• InChIKey: HKXWKWQFLMSMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.816377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8555301
• LogD (pH = 7.4): -0.19418874
• Log P: -0.17383702
• 摩尔折射率: 90.4808 cm^3
• 极化性: 34.799294 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: 1.78
• LOG S: -0.9
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4