N-[2-(diethylamino)ethyl]-N-ethyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 384450
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)CCN(CC)CC
• InChI: InChI=1S/C20H34N4O3/c1-5-22(6-2)12-13-23(7-3)19(25)14-18-20(26)21-10-11-24(18)15-17-9-8-16(4)27-17/h8-9,18H,5-7,10-15H2,1-4H3,(H,21,26)
• InChIKey: BDYQBRDNDVFAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.90057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3350568
• LogD (pH = 7.4): -1.0864625
• Log P: 0.5540726
• 摩尔折射率: 107.3856 cm^3
• 极化性: 41.328434 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -0.06
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6