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

• ChemBase编号: 221066
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: n1(c(cc2c(c1=O)cccc2)C(=O)O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(cc2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C19H17NO4/c1-24-15-8-6-13(7-9-15)10-11-20-17(19(22)23)12-14-4-2-3-5-16(14)18(20)21/h2-9,12H,10-11H2,1H3,(H,22,23)
• InChIKey: KWYYUMDMBRVAQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276976
• PubChem CID: 17015149

理论计算性质

• Acid pKa: 3.4923537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0319707
• LogD (pH = 7.4): -0.34665954
• Log P: 3.0309954
• 摩尔折射率: 91.4686 cm^3
• 极化性: 34.09433 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 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