8-methoxy-2-(4-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase编号: 193098
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c12c(c(n(c1C)c1ccc(cc1)OC)C)c(=O)cccc2OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)c2c(c1C)c(=O)cccc2OC
• InChI: InChI=1S/C19H19NO3/c1-12-18-16(21)6-5-7-17(23-4)19(18)13(2)20(12)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3
• InChIKey: GZXJKANMBOUTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-(4-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC传统名: 8-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-4-one

登记号

• PubChem SID: 164249008
• PubChem CID: 906417

理论计算性质

• Acid pKa: 16.101183
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3608
• LogD (pH = 7.4): 1.3608
• Log P: 1.3608
• 摩尔折射率: 104.2961 cm^3
• 极化性: 35.00912 Å^3
• 极化表面积: 40.46 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