2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-ethyl-3-methylquinolin-4-yl)acetamide; oxalic acid

• ChemBase编号: 181915
• 分子式: C27H33N3O7
• 平均质量: 511.56682
• 单一同位素质量: 511.23185041
• SMILES: c1(c(c(nc2c1cccc2)CC)C)NC(=O)CN(CCc1cc(c(cc1)OC)OC)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CCN(CC(=O)Nc2c(C)c(CC)nc3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C25H31N3O3.C2H2O4/c1-6-20-17(2)25(19-9-7-8-10-21(19)26-20)27-24(29)16-28(3)14-13-18-11-12-22(30-4)23(15-18)31-5;3-1(4)2(5)6/h7-12,15H,6,13-14,16H2,1-5H3,(H,26,27,29);(H,3,4)(H,5,6)
• InChIKey: DXDOGGCAXKFBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-ethyl-3-methylquinolin-4-yl)acetamide; oxalic acid
• IUPAC传统名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-ethyl-3-methylquinolin-4-yl)acetamide; oxalic acid

登记号

• PubChem SID: 164237825
• PubChem CID: 2835365

理论计算性质

• Acid pKa: 12.707003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9881485
• LogD (pH = 7.4): 4.031138
• Log P: 4.3032284
• 摩尔折射率: 124.8249 cm^3
• 极化性: 48.81558 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds