ethyl 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylate

• ChemBase编号: 219374
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H29NO6/c1-5-30-24(28)17-7-6-10-26(13-17)23(27)9-8-18-15(3)20-11-19-14(2)16(4)31-21(19)12-22(20)32-25(18)29/h11-12,17H,5-10,13H2,1-4H3
• InChIKey: YKWNMRRPEIHVQV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275284
• PubChem CID: 16409279

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2914338
• LogD (pH = 7.4): 3.291436
• Log P: 3.291436
• 摩尔折射率: 119.4483 cm^3
• 极化性: 46.951992 Å^3
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 6
• 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