4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazin-2-one

• ChemBase编号: 219162
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C21H24N2O5/c1-12-14-8-13-4-5-21(2,3)28-16(13)10-17(14)27-20(26)15(12)9-19(25)23-7-6-22-18(24)11-23/h8,10H,4-7,9,11H2,1-3H3,(H,22,24)
• InChIKey: ZAAAOWMGCBLPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazin-2-one

登记号

• PubChem SID: 164275072
• PubChem CID: 16409079

理论计算性质

• Acid pKa: 13.515826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99017054
• LogD (pH = 7.4): 0.99017024
• Log P: 0.99017054
• 摩尔折射率: 102.335 cm^3
• 极化性: 39.398697 Å^3
• 极化表面积: 84.94 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