N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 543925
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCC1=CCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(20-8-6-15-4-2-1-3-5-15)12-17-19(24)21-9-10-22(17)13-16-7-11-25-14-16/h4,7,11,14,17H,1-3,5-6,8-10,12-13H2,(H,20,23)(H,21,24)
• InChIKey: ZOXZJPWOIGCLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.695418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.62508065
• LogD (pH = 7.4): 1.1823761
• Log P: 1.1970844
• 摩尔折射率: 96.4698 cm^3
• 极化性: 37.068314 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -1.48
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7