[4-bromo-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

• ChemBase编号: 185100
• 分子式: C15H19BrN2O7
• 平均质量: 419.22456
• 单一同位素质量: 418.03756296
• SMILES: n1(C2C(C(C(O2)COC(=O)CC)OC(=O)CC)Br)c(=O)[nH]c(=O)cc1
• Canonical SMILES: CCC(=O)OC1C(COC(=O)CC)OC(C1Br)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H19BrN2O7/c1-3-10(20)23-7-8-13(25-11(21)4-2)12(16)14(24-8)18-6-5-9(19)17-15(18)22/h5-6,8,12-14H,3-4,7H2,1-2H3,(H,17,19,22)
• InChIKey: NGLIYDLJNROMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-bromo-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate
• IUPAC传统名: [4-bromo-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-(propanoyloxy)oxolan-2-yl]methyl propanoate

登记号

• PubChem SID: 164241010
• PubChem CID: 3708616

理论计算性质

• Acid pKa: 9.4538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4081198
• LogD (pH = 7.4): 1.4043912
• Log P: 1.4081675
• 摩尔折射率: 86.1569 cm^3
• 极化性: 34.456524 Å^3
• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 8
• 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