4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazin-2-one

• ChemBase编号: 219507
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCNC(=O)C1)c(=O)o2
• InChI: InChI=1S/C22H26N2O6/c1-12-14(9-18(26)24-8-7-23-17(25)11-24)21(27)29-20-13-5-6-22(2,3)30-15(13)10-16(28-4)19(12)20/h10H,5-9,11H2,1-4H3,(H,23,25)
• InChIKey: ATMDEKSDZQWEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazin-2-one

登记号

• PubChem SID: 164275417
• PubChem CID: 16409409

理论计算性质

• Acid pKa: 13.297579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83249927
• LogD (pH = 7.4): 0.8324988
• Log P: 0.83249927
• 摩尔折射率: 108.7982 cm^3
• 极化性: 41.943825 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 3
• 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