1,3-dimethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 181494
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)N(C(=O)C(C1=O)Cc1c([nH]c2c1cccc2)C)C)C
• Canonical SMILES: O=C1C(Cc2c(C)[nH]c3c2cccc3)C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C16H17N3O3/c1-9-11(10-6-4-5-7-13(10)17-9)8-12-14(20)18(2)16(22)19(3)15(12)21/h4-7,12,17H,8H2,1-3H3
• InChIKey: PLSFDLURLNREJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164237404
• PubChem CID: 589159

理论计算性质

• Acid pKa: 4.1704154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31471354
• LogD (pH = 7.4): -0.4724236
• Log P: 1.5959913
• 摩尔折射率: 81.2749 cm^3
• 极化性: 31.9429 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 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