5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one; oxalic acid

• ChemBase编号: 120205
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1C(=O)C(NC1(C)C)Cc1c[nH]c2c1cccc2.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1NC(NC1Cc1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C14H17N3O.C2H2O4/c1-14(2)16-12(13(18)17-14)7-9-8-15-11-6-4-3-5-10(9)11;3-1(4)2(5)6/h3-6,8,12,15-16H,7H2,1-2H3,(H,17,18);(H,3,4)(H,5,6)
• InChIKey: TZUHEFDARUVRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one; oxalic acid
• IUPAC传统名: 5-(1H-indol-3-ylmethyl)-2,2-dimethylimidazolidin-4-one; oxalic acid
• 别名: 5-((1H-indol-3-yl)methyl)-2,2-dimethylimidazolidin-4-one oxalate

登记号

• PubChem SID: 162214558
• PubChem CID: 56763469

理论计算性质

• Acid pKa: 11.891296
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.2079479
• LogD (pH = 7.4): 1.437963
• Log P: 1.4418625
• 摩尔折射率: 70.4009 cm^3
• 极化性: 28.607433 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 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: Derivatives & analogs of Natural Compounds