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

• ChemBase编号: 194932
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28N2O5/c1-32-24-11-9-18(15-26(24)34-3)13-14-29-28(31)21-17-23(30-22-8-6-5-7-20(21)22)19-10-12-25(33-2)27(16-19)35-4/h5-12,15-17H,13-14H2,1-4H3,(H,29,31)
• InChIKey: NGDALKGMGOWVIX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250842
• PubChem CID: 1028460

理论计算性质

• Acid pKa: 15.274192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.620521
• LogD (pH = 7.4): 4.620739
• Log P: 4.620742
• 摩尔折射率: 133.939 cm^3
• 极化性: 54.099857 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 9
• 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