ethyl 4-(2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 612017
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C19H28N4O5/c1-3-27-19(26)22-10-8-21(9-11-22)17(24)12-16-18(25)20-6-7-23(16)13-15-5-4-14(2)28-15/h4-5,16H,3,6-13H2,1-2H3,(H,20,25)
• InChIKey: FJBBVTBBSHDUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-({1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.640108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1665761
• LogD (pH = 7.4): -0.5052375
• Log P: -0.48488277
• 摩尔折射率: 101.8142 cm^3
• 极化性: 39.22862 Å^3
• 极化表面积: 95.33 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: 1
• Log P: 2.31
• LOG S: -1.76
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4