8-methyl-2-oxo-4-propyl-2H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 193745
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)c1occc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)c1ccco1
• InChI: InChI=1S/C18H16O5/c1-3-5-12-10-16(19)23-17-11(2)14(8-7-13(12)17)22-18(20)15-6-4-9-21-15/h4,6-10H,3,5H2,1-2H3
• InChIKey: SFQFJOYOPCHFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 8-methyl-2-oxo-4-propylchromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164249655
• PubChem CID: 906606

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.206995
• LogD (pH = 7.4): 4.206995
• Log P: 4.206995
• 摩尔折射率: 84.2676 cm^3
• 极化性: 32.035217 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 5
• 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