3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl thiophene-2-carboxylate

• ChemBase编号: 195476
• 分子式: C25H20O6S
• 平均质量: 448.4877
• 单一同位素质量: 448.09805936
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1sccc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1cccs1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H20O6S/c1-2-4-16-11-17-21(13-20(16)31-25(27)23-5-3-10-32-23)30-14-18(24(17)26)15-6-7-19-22(12-15)29-9-8-28-19/h3,5-7,10-14H,2,4,8-9H2,1H3
• InChIKey: JNNCYHDETQMUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl thiophene-2-carboxylate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl thiophene-2-carboxylate

登记号

• PubChem SID: 164251386
• PubChem CID: 1050268

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.827576
• LogD (pH = 7.4): 5.827576
• Log P: 5.827576
• 摩尔折射率: 119.6336 cm^3
• 极化性: 45.87607 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds