ethyl 5-(6-ethyl-7-methoxy-2-methyl-4-sulfanylidene-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 211357
• 分子式: C20H20O5S
• 平均质量: 372.4348
• 单一同位素质量: 372.10314474
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CC)OC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=S)cc(c(c2)OC)CC
• InChI: InChI=1S/C20H20O5S/c1-5-12-9-13-17(10-16(12)22-4)24-11(3)18(19(13)26)14-7-8-15(25-14)20(21)23-6-2/h7-10H,5-6H2,1-4H3
• InChIKey: FFPCEGOKJWETQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(6-ethyl-7-methoxy-2-methyl-4-sulfanylidene-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(6-ethyl-7-methoxy-2-methyl-4-sulfanylidenechromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164267267
• PubChem CID: 1403604

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.570362
• LogD (pH = 7.4): 4.570362
• Log P: 4.570362
• 摩尔折射率: 104.6979 cm^3
• 极化性: 39.7502 Å^3
• 极化表面积: 57.9 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: Rare Derivatives of Natural Compounds