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

• ChemBase编号: 220511
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H18N2O5/c1-10-9-25-15-7-16-13(5-12(10)15)11(2)14(19(24)26-16)6-18(23)21-4-3-20-17(22)8-21/h5,7,9H,3-4,6,8H2,1-2H3,(H,20,22)
• InChIKey: KYPYLRXLTYOADE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276421
• PubChem CID: 17572312

理论计算性质

• Acid pKa: 13.542692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63877773
• LogD (pH = 7.4): 0.63877743
• Log P: 0.63877773
• 摩尔折射率: 92.7865 cm^3
• 极化性: 36.440258 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