4-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}butanoic acid

• ChemBase编号: 223926
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCCCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C22H22N2O5/c1-28-19-10-9-14(12-20(19)29-2)18-13-16(15-6-3-4-7-17(15)24-18)22(27)23-11-5-8-21(25)26/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: WEPIYQSIVZADMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}butanoic acid
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}butanoic acid

登记号

• PubChem SID: 164279836
• PubChem CID: 49652596

理论计算性质

• Acid pKa: 4.3075247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7022002
• LogD (pH = 7.4): -0.03595562
• Log P: 2.9266071
• 摩尔折射率: 107.184 cm^3
• 极化性: 43.63772 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 8
• 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