2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetonitrile

• ChemBase编号: 192991
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)OCC#N)OC
• Canonical SMILES: N#CCOc1ccc(cc1OC)c1cc(=O)c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C22H21NO5/c1-5-26-20-12-16(10-17(24)21-13(2)28-14(3)22(20)21)15-6-7-18(27-9-8-23)19(11-15)25-4/h6-7,10-12H,5,9H2,1-4H3
• InChIKey: OUTDGQLXKXTXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetonitrile
• IUPAC传统名: 2-(4-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetonitrile

登记号

• PubChem SID: 164248901
• PubChem CID: 1609029

理论计算性质

• Acid pKa: 15.419725
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.43624
• LogD (pH = 7.4): 2.43624
• Log P: 2.43624
• 摩尔折射率: 107.7098 cm^3
• 极化性: 39.61849 Å^3
• 极化表面积: 81.69 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: Derivatives & analogs of Natural Compounds