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

• ChemBase编号: 339121
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-13(2)26-17(21-12)3-5-19-16(23)9-15-18(24)20-6-7-22(15)10-14-4-8-25-11-14/h4,8,11,15H,3,5-7,9-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: XONALQWBWIXLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.361869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.019266743
• LogD (pH = 7.4): 0.5777111
• Log P: 0.5924418
• 摩尔折射率: 98.692 cm^3
• 极化性: 37.935585 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: 1.46
• LOG S: -1.7
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7