2-(dimethylamino)-N-[2-(dimethylamino)quinolin-4-yl]acetamide; bis(oxalic acid)

• ChemBase编号: 181525
• 分子式: C19H24N4O9
• 平均质量: 452.41526
• 单一同位素质量: 452.15432837
• SMILES: c1(nc2c(c(c1)NC(=O)CN(C)C)cccc2)N(C)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.CN(CC(=O)Nc1cc(nc2c1cccc2)N(C)C)C
• InChI: InChI=1S/C15H20N4O.2C2H2O4/c1-18(2)10-15(20)17-13-9-14(19(3)4)16-12-8-6-5-7-11(12)13;2*3-1(4)2(5)6/h5-9H,10H2,1-4H3,(H,16,17,20);2*(H,3,4)(H,5,6)
• InChIKey: GVJORRVHHHYSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(dimethylamino)quinolin-4-yl]acetamide; bis(oxalic acid)
• IUPAC传统名: 2-(dimethylamino)-N-[2-(dimethylamino)quinolin-4-yl]acetamide; bis(oxalic acid)

登记号

• PubChem SID: 164237435
• PubChem CID: 45927065

理论计算性质

• Acid pKa: 12.529063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5069488
• LogD (pH = 7.4): 1.7404581
• Log P: 1.9626107
• 摩尔折射率: 83.0134 cm^3
• 极化性: 31.868998 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 C2H2O4
• 分类: Rare Derivatives of Natural Compounds