2-(diethylamino)-N-(3-ethyl-2-propylquinolin-4-yl)acetamide; oxalic acid

• ChemBase编号: 183212
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: c1(c(c(nc2c1cccc2)CCC)CC)NC(=O)CN(CC)CC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCc1nc2ccccc2c(c1CC)NC(=O)CN(CC)CC
• InChI: InChI=1S/C20H29N3O.C2H2O4/c1-5-11-17-15(6-2)20(16-12-9-10-13-18(16)21-17)22-19(24)14-23(7-3)8-4;3-1(4)2(5)6/h9-10,12-13H,5-8,11,14H2,1-4H3,(H,21,22,24);(H,3,4)(H,5,6)
• InChIKey: LXOKGCAUYFADJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-(3-ethyl-2-propylquinolin-4-yl)acetamide; oxalic acid
• IUPAC传统名: 2-(diethylamino)-N-(3-ethyl-2-propylquinolin-4-yl)acetamide; oxalic acid

登记号

• PubChem SID: 164239122
• PubChem CID: 16187272

理论计算性质

• Acid pKa: 12.664999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5816381
• LogD (pH = 7.4): 3.7301764
• Log P: 4.20819
• 摩尔折射率: 101.2301 cm^3
• 极化性: 39.822666 Å^3
• 极化表面积: 45.23 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

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