4-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperazin-2-one

• ChemBase编号: 219561
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C21H22N2O5/c1-10-7-15-19(20-18(10)11(2)13(4)27-20)12(3)14(21(26)28-15)8-17(25)23-6-5-22-16(24)9-23/h7H,5-6,8-9H2,1-4H3,(H,22,24)
• InChIKey: MASAHJCCXFPLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperazin-2-one

登记号

• PubChem SID: 164275471
• PubChem CID: 16409460

理论计算性质

• Acid pKa: 13.525661
• 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: 39.962727 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