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

• ChemBase编号: 704487
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCOc1cccnc1
• InChI: InChI=1S/C18H22N4O4/c23-17(20-6-9-26-15-2-1-4-19-11-15)10-16-18(24)21-5-7-22(16)12-14-3-8-25-13-14/h1-4,8,11,13,16H,5-7,9-10,12H2,(H,20,23)(H,21,24)
• InChIKey: JAIMXOIPEQRDMM-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-(pyridin-3-yloxy)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.320946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0931457
• LogD (pH = 7.4): -0.46753857
• Log P: -0.45185712
• 摩尔折射率: 93.5921 cm^3
• 极化性: 36.404694 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -0.35
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8