2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 447601
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCc1cscn1
• InChI: InChI=1S/C16H20N4O3S/c21-15(17-3-1-13-10-24-11-19-13)7-14-16(22)18-4-5-20(14)8-12-2-6-23-9-12/h2,6,9-11,14H,1,3-5,7-8H2,(H,17,21)(H,18,22)
• InChIKey: SEQXWBOFVBJEGY-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-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.248472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7487793
• LogD (pH = 7.4): -0.19120745
• Log P: -0.17648377
• 摩尔折射率: 89.195 cm^3
• 极化性: 34.431858 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -0.71
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7