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

• ChemBase编号: 193043
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c12c(c(n(c1C)c1cc(OC)ccc1)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(c1)n1c(C)c2c(c1C)c(=O)cccc2OC
• InChI: InChI=1S/C19H19NO3/c1-12-18-16(21)9-6-10-17(23-4)19(18)13(2)20(12)14-7-5-8-15(11-14)22-3/h5-11H,1-4H3
• InChIKey: KGONFWPDBWNIGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248953
• PubChem CID: 906403

理论计算性质

• Acid pKa: 16.101122
• 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: 35.012928 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