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

• ChemBase编号: 198542
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: n1(c(c2c(c1C)c(=O)cccc2OC)C)CC(=O)c1ccccc1
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)CC(=O)c1ccccc1
• InChI: InChI=1S/C20H19NO3/c1-13-19-16(22)10-7-11-18(24-3)20(19)14(2)21(13)12-17(23)15-8-5-4-6-9-15/h4-11H,12H2,1-3H3
• InChIKey: HGSATNLIHMOAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254452
• PubChem CID: 907758

理论计算性质

• Acid pKa: 15.172416
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7384808
• LogD (pH = 7.4): 2.7384808
• Log P: 2.7384808
• 摩尔折射率: 97.6377 cm^3
• 极化性: 35.54312 Å^3
• 极化表面积: 48.3 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