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

• ChemBase编号: 192965
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: c12c(c(n(c1C)c1cc(ccc1)C)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1cccc(c1)C
• InChI: InChI=1S/C19H19NO2/c1-12-7-5-8-15(11-12)20-13(2)18-16(21)9-6-10-17(22-4)19(18)14(20)3/h5-11H,1-4H3
• InChIKey: ROPJMAZRCJIAMS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248875
• PubChem CID: 906381

理论计算性质

• Acid pKa: 16.101177
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0807
• LogD (pH = 7.4): 2.0807
• Log P: 2.0807
• 摩尔折射率: 102.8741 cm^3
• 极化性: 34.28056 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds