6-methoxy-1,3-dimethyl-5-(2-oxopentadecyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 191877
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)OC)CC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)Cc1c(OC)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C22H38N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(25)17-19-20(26)23(2)22(27)24(3)21(19)28-4/h5-17H2,1-4H3
• InChIKey: RAGUSBBLNDPAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1,3-dimethyl-5-(2-oxopentadecyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methoxy-1,3-dimethyl-5-(2-oxopentadecyl)pyrimidine-2,4-dione

登记号

• PubChem SID: 164247787
• PubChem CID: 5091170

理论计算性质

• Acid pKa: 11.389074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2811637
• LogD (pH = 7.4): 5.28112
• Log P: 5.281164
• 摩尔折射率: 121.2049 cm^3
• 极化性: 43.466827 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 15
• 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