N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)undec-10-enamide

• ChemBase编号: 188627
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: [nH]1c(=O)c(c[nH]c1=O)NC(=O)CCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O3/c1-2-3-4-5-6-7-8-9-10-13(19)17-12-11-16-15(21)18-14(12)20/h2,11H,1,3-10H2,(H,17,19)(H2,16,18,20,21)
• InChIKey: POEWEUKBLKMRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)undec-10-enamide
• IUPAC传统名: N-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)undec-10-enamide

登记号

• PubChem SID: 164244537
• PubChem CID: 1781283

理论计算性质

• Acid pKa: 9.005565
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0325136
• LogD (pH = 7.4): 2.022132
• Log P: 2.0326476
• 摩尔折射率: 80.517 cm^3
• 极化性: 30.796833 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds