ethyl 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 223460
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCN(C(=O)OCC)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H26N2O6/c1-5-29-23(28)25-8-6-24(7-9-25)19(26)11-18-14(3)17-10-16-13(2)12-30-20(16)15(4)21(17)31-22(18)27/h10,12H,5-9,11H2,1-4H3
• InChIKey: SLRBKPGIGWQZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperazine-1-carboxylate

登记号

• PubChem SID: 164279370
• PubChem CID: 49652244

理论计算性质

• Acid pKa: 14.713675
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4791203
• LogD (pH = 7.4): 2.4791203
• Log P: 2.4791203
• 摩尔折射率: 113.6867 cm^3
• 极化性: 44.42551 Å^3
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 4
• 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