4-{8-methoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoic acid

• ChemBase编号: 201791
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c12c(c(n(c1C)c1ccc(C(=O)O)cc1)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H17NO4/c1-11-17-15(21)5-4-6-16(24-3)18(17)12(2)20(11)14-9-7-13(8-10-14)19(22)23/h4-10H,1-3H3,(H,22,23)
• InChIKey: DOYOMWGGFUTYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoic acid
• IUPAC传统名: 4-{4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl}benzoic acid

登记号

• PubChem SID: 164257701
• PubChem CID: 908963

理论计算性质

• Acid pKa: 4.6742816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2438251
• LogD (pH = 7.4): -1.5514808
• Log P: 1.1294
• 摩尔折射率: 105.0891 cm^3
• 极化性: 34.810997 Å^3
• 极化表面积: 68.53 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