5-({[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 202554
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)N(C(=O)C(=CNCCc2c3c([nH]c2)ccc(c3)O)C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=CNCCc2c[nH]c3c2cc(O)cc3)C1=O
• InChI: InChI=1S/C17H18N4O4/c1-20-15(23)13(16(24)21(2)17(20)25)9-18-6-5-10-8-19-14-4-3-11(22)7-12(10)14/h3-4,7-9,18-19,22H,5-6H2,1-2H3
• InChIKey: ISWKYDMFZRPTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-({[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164258464
• PubChem CID: 5574124

理论计算性质

• Acid pKa: 9.55655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6408797
• LogD (pH = 7.4): 0.6379353
• Log P: 0.6409347
• 摩尔折射率: 90.9909 cm^3
• 极化性: 35.305927 Å^3
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds