2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid

• ChemBase编号: 220154
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: n1(c(cc2c(c1=O)cccc2)C(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(cc2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C18H15NO4/c1-23-14-8-6-12(7-9-14)11-19-16(18(21)22)10-13-4-2-3-5-15(13)17(19)20/h2-10H,11H2,1H3,(H,21,22)
• InChIKey: GAKQTFPAOMVFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid

登记号

• PubChem SID: 164276064
• PubChem CID: 16649193

理论计算性质

• Acid pKa: 3.3746686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63055724
• LogD (pH = 7.4): -0.66684604
• Log P: 2.7423341
• 摩尔折射率: 86.7136 cm^3
• 极化性: 32.25412 Å^3
• 极化表面积: 66.84 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: Rare Derivatives of Natural Compounds