2-(aminomethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid

• ChemBase编号: 181649
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c12c(c(nc3c1cc(C(=O)O)cc3)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c1cc(ccc1nc2C)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-7-10-5-9(6-15)19-13(10)11-4-8(14(17)18)2-3-12(11)16-7/h2-4,9H,5-6,15H2,1H3,(H,17,18)
• InChIKey: XLPIRLQSGFVQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid
• IUPAC传统名: 2-(aminomethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid

登记号

• PubChem SID: 164237559
• PubChem CID: 3764835

理论计算性质

• Acid pKa: 3.4910367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4584982
• LogD (pH = 7.4): -1.3125358
• Log P: -1.2456982
• 摩尔折射率: 69.2198 cm^3
• 极化性: 27.94601 Å^3
• 极化表面积: 85.44 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: Derivatives & analogs of Natural Compounds