(4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-4H-cyclohepta[c]furan-4-imine

• ChemBase编号: 185598
• 分子式: C20H21NO2
• 平均质量: 307.38624
• 单一同位素质量: 307.15722892
• SMILES: c12c(c(oc1C)C)c(ccc/c/2=N\c1cc(ccc1)C)OCC
• Canonical SMILES: CCOc1ccc/c(=N\c2cccc(c2)C)/c2c1c(C)oc2C
• InChI: InChI=1S/C20H21NO2/c1-5-22-18-11-7-10-17(19-14(3)23-15(4)20(18)19)21-16-9-6-8-13(2)12-16/h6-12H,5H2,1-4H3/b21-17+
• InChIKey: XJENMSKNVOZWMI-HEHNFIMWSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-4H-cyclohepta[c]furan-4-imine
• IUPAC传统名: (4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)cyclohepta[c]furan-4-imine

登记号

• PubChem SID: 164241508
• PubChem CID: 929089

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3748584
• LogD (pH = 7.4): 4.374931
• Log P: 4.374932
• 摩尔折射率: 99.1293 cm^3
• 极化性: 35.228394 Å^3
• 极化表面积: 34.73 Å^2
• 可自由旋转的化学键: 3
• 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