3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate

• ChemBase编号: 193740
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)N1CCOCC1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)N1CCOCC1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H25NO7/c1-3-16-12-18-21(14-20(16)33-25(28)26-6-8-29-9-7-26)32-15(2)23(24(18)27)17-4-5-19-22(13-17)31-11-10-30-19/h4-5,12-14H,3,6-11H2,1-2H3
• InChIKey: LJEGCBOJSIAGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl morpholine-4-carboxylate

登记号

• PubChem SID: 164249650
• PubChem CID: 1034255

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5133307
• LogD (pH = 7.4): 3.5133307
• Log P: 3.5133307
• 摩尔折射率: 120.8359 cm^3
• 极化性: 46.118847 Å^3
• 极化表面积: 83.53 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