N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide

• ChemBase编号: 191898
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: c1(cc(nc2c1cccc2)c1ccccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(nc3c2cccc3)c2ccccc2)ccc1OC
• InChI: InChI=1S/C26H24N2O3/c1-30-24-13-12-18(16-25(24)31-2)14-15-27-26(29)21-17-23(19-8-4-3-5-9-19)28-22-11-7-6-10-20(21)22/h3-13,16-17H,14-15H2,1-2H3,(H,27,29)
• InChIKey: YKKQPKYARUJQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide

登记号

• PubChem SID: 164247808
• PubChem CID: 1427388

理论计算性质

• Acid pKa: 15.27419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.935873
• LogD (pH = 7.4): 4.9360814
• Log P: 4.9360843
• 摩尔折射率: 121.0126 cm^3
• 极化性: 49.123993 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 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