6-[4-(dimethylamino)phenyl]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 187542
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1ccc(N(C)C)cc1
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H23NO3/c1-6-24-19-12-16(15-7-9-17(10-8-15)22(4)5)11-18(23)20-13(2)25-14(3)21(19)20/h7-12H,6H2,1-5H3
• InChIKey: ZMBVQLALLVBWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)phenyl]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 6-[4-(dimethylamino)phenyl]-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-one

登记号

• PubChem SID: 164243452
• PubChem CID: 933444

理论计算性质

• Acid pKa: 15.863383
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2815156
• LogD (pH = 7.4): 3.3231368
• Log P: 3.3236942
• 摩尔折射率: 104.1481 cm^3
• 极化性: 37.704193 Å^3
• 极化表面积: 42.68 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