N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-{[2-(1H-indol-2-yl)ethyl]amino}acetamide; oxalic acid

• ChemBase编号: 201217
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: c1(c2c(nc3c1cccc3)CCC2)NC(=O)CNCCc1[nH]c2c(c1)cccc2.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(Nc1c2CCCc2nc2c1cccc2)CNCCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N4O.C2H2O4/c29-23(15-25-13-12-17-14-16-6-1-3-9-20(16)26-17)28-24-18-7-2-4-10-21(18)27-22-11-5-8-19(22)24;3-1(4)2(5)6/h1-4,6-7,9-10,14,25-26H,5,8,11-13,15H2,(H,27,28,29);(H,3,4)(H,5,6)
• InChIKey: WDUHVNKWOAAJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-{[2-(1H-indol-2-yl)ethyl]amino}acetamide; oxalic acid
• IUPAC传统名: N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-{[2-(1H-indol-2-yl)ethyl]amino}acetamide; oxalic acid

登记号

• PubChem SID: 164257127
• PubChem CID: 52993896

理论计算性质

• Acid pKa: 12.663968
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.29909724
• LogD (pH = 7.4): 2.4334283
• Log P: 3.561859
• 摩尔折射率: 115.876 cm^3
• 极化性: 46.48827 Å^3
• 极化表面积: 69.81 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

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