2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)quinoline-4-carboxylic acid

• ChemBase编号: 123196
• 分子式: C19H15NO3
• 平均质量: 305.3273
• 单一同位素质量: 305.10519335
• SMILES: c1(cc(nc2c1cccc2)c1cc2c(OC(C2)C)cc1)C(=O)O
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H15NO3/c1-11-8-13-9-12(6-7-18(13)23-11)17-10-15(19(21)22)14-4-2-3-5-16(14)20-17/h2-7,9-11H,8H2,1H3,(H,21,22)
• InChIKey: DUHXYVGXFLZVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)quinoline-4-carboxylic acid
• IUPAC传统名: 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)quinoline-4-carboxylic acid
• 别名: 2-(2-methyl-2,3-dihydrobenzofuran-5-yl)quinoline-4-carboxylic acid

登记号

• PubChem SID: 162217549
• PubChem CID: 42648484

理论计算性质

• Acid pKa: 3.5742972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1877353
• LogD (pH = 7.4): 0.764262
• Log P: 4.1203513
• 摩尔折射率: 86.1913 cm^3
• 极化性: 35.656578 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true