2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 817230
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1sccc1C)C)Cc1cocc1
• InChI: InChI=1S/C18H23N3O3S/c1-13-4-8-25-16(13)11-20(2)17(22)9-15-18(23)19-5-6-21(15)10-14-3-7-24-12-14/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3,(H,19,23)
• InChIKey: XXKRMIWSJZRBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.7764635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9239828
• LogD (pH = 7.4): 1.4815003
• Log P: 1.4962176
• 摩尔折射率: 96.6372 cm^3
• 极化性: 37.02313 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -0.36
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6