4-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-2-one

• ChemBase编号: 219581
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CC(=O)NCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C21H22N2O5/c1-10-13(4)27-19-12(3)20-15(7-14(10)19)11(2)16(21(26)28-20)8-18(25)23-6-5-22-17(24)9-23/h7H,5-6,8-9H2,1-4H3,(H,22,24)
• InChIKey: NKHZLQJBFZVITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperazin-2-one

登记号

• PubChem SID: 164275491
• PubChem CID: 16409481

理论计算性质

• Acid pKa: 13.559145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3517604
• LogD (pH = 7.4): 1.3517601
• Log P: 1.3517604
• 摩尔折射率: 102.9774 cm^3
• 极化性: 39.962177 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds