6-hydroxy-1-methyl-5-tetradecanoyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 183082
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)CCCCCCCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCCCCCCC(=O)c1c(=O)[nH]c(=O)n(c1O)C
• InChI: InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(22)16-17(23)20-19(25)21(2)18(16)24/h24H,3-14H2,1-2H3,(H,20,23,25)
• InChIKey: BMEXQCJUKXZUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1-methyl-5-tetradecanoyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-1-methyl-5-tetradecanoyl-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164238992
• PubChem CID: 54704147

理论计算性质

• Acid pKa: 6.1997185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.93299
• LogD (pH = 7.4): 3.7842557
• Log P: 5.0120263
• 摩尔折射率: 107.0078 cm^3
• 极化性: 37.882088 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 13
• 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