2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 541838
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1sccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1cccs1
• InChI: InChI=1S/C17H21N3O3S/c21-16(18-5-3-14-2-1-9-24-14)10-15-17(22)19-6-7-20(15)11-13-4-8-23-12-13/h1-2,4,8-9,12,15H,3,5-7,10-11H2,(H,18,21)(H,19,22)
• InChIKey: KIGMAVYHTWEROQ-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-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.567607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4757771
• LogD (pH = 7.4): 1.033071
• Log P: 1.0477813
• 摩尔折射率: 91.5647 cm^3
• 极化性: 35.27159 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.19
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7