2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 859175
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1oc(cc1)C
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C16H25N3O3S/c1-12-4-5-13(22-12)11-19-8-7-18-16(21)14(19)10-15(20)17-6-3-9-23-2/h4-5,14H,3,6-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: OVYOEHUMMZFGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.762192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44013444
• LogD (pH = 7.4): 0.22874449
• Log P: 0.24956448
• 摩尔折射率: 92.0613 cm^3
• 极化性: 35.516052 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.71
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7