N-(4-{[(4E)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

• ChemBase编号: 185790
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(c(oc1C)C)c(ccc/c/2=N\c1ccc(NC(=O)C)cc1)OCC
• Canonical SMILES: CCOc1ccc/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C
• InChI: InChI=1S/C21H22N2O3/c1-5-25-19-8-6-7-18(20-13(2)26-14(3)21(19)20)23-17-11-9-16(10-12-17)22-15(4)24/h6-12H,5H2,1-4H3,(H,22,24)/b23-18+
• InChIKey: CPXCDHRNIGYSPK-PTGBLXJZSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(4E)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide
• IUPAC传统名: N-(4-{[(4E)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

登记号

• PubChem SID: 164241700
• PubChem CID: 1206751

理论计算性质

• Acid pKa: 14.350279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0991547
• LogD (pH = 7.4): 3.0992198
• Log P: 3.0992208
• 摩尔折射率: 108.9511 cm^3
• 极化性: 38.32969 Å^3
• 极化表面积: 63.83 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