2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 747144
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCSc1nccn1C
• InChI: InChI=1S/C17H23N5O3S/c1-21-6-3-20-17(21)26-9-5-18-15(23)10-14-16(24)19-4-7-22(14)11-13-2-8-25-12-13/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3,(H,18,23)(H,19,24)
• InChIKey: BGTZKZSLSPJJJJ-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.391667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6681724
• LogD (pH = 7.4): 0.06387259
• Log P: 0.08147434
• 摩尔折射率: 99.5727 cm^3
• 极化性: 38.271736 Å^3
• 极化表面积: 92.4 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.45
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 8