2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 352159
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O3/c1-10-18-13(20-19-10)7-17-14(22)6-12-15(23)16-3-4-21(12)8-11-2-5-24-9-11/h2,5,9,12H,3-4,6-8H2,1H3,(H,16,23)(H,17,22)(H,18,19,20)
• InChIKey: INSUXCDLTMFAGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2130361
• LogD (pH = 7.4): -0.7394859
• Log P: -0.71858096
• 摩尔折射率: 86.6223 cm^3
• 极化性: 32.523655 Å^3
• 极化表面积: 116.15 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: 6
• 质子供体: 3
• Log P: -2.08
• LOG S: -1.16
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6