1,3-dimethyl-5-[1-(phenylamino)tetradecylidene]-1,3-diazinane-2,4,6-trione

• ChemBase编号: 192237
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: C1(=C(Nc2ccccc2)CCCCCCCCCCCCC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CCCCCCCCCCCCCC(=C1C(=O)N(C)C(=O)N(C1=O)C)Nc1ccccc1
• InChI: InChI=1S/C26H39N3O3/c1-4-5-6-7-8-9-10-11-12-13-17-20-22(27-21-18-15-14-16-19-21)23-24(30)28(2)26(32)29(3)25(23)31/h14-16,18-19,27H,4-13,17,20H2,1-3H3
• InChIKey: CBPKWLIFGPUCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[1-(phenylamino)tetradecylidene]-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1,3-dimethyl-5-[1-(phenylamino)tetradecylidene]-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164248147
• PubChem CID: 5860904

理论计算性质

• Acid pKa: 12.826836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.956623
• LogD (pH = 7.4): 5.9566216
• Log P: 5.956623
• 摩尔折射率: 131.0684 cm^3
• 极化性: 49.816643 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds